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(2S,4R)-4-[4-({[(6-chloropyridin-3-yl)carbamoyl]amino}methyl)-1H-1,2,3-triazol-1-yl]-N-methylpyrrolidine-2-carboxamide
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ChemBase ID:
341321
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Molecular Formular:
C15H19ClN8O2
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Molecular Mass:
378.81676
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Monoisotopic Mass:
378.13194957
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SMILES and InChIs
SMILES:
n1n(cc(n1)CNC(=O)Nc1cnc(Cl)cc1)[C@@H]1C[C@H](NC1)C(=O)NC
Canonical SMILES:
CNC(=O)[C@H]1NC[C@@H](C1)n1nnc(c1)CNC(=O)Nc1ccc(nc1)Cl
InChI:
InChI=1S/C15H19ClN8O2/c1-17-14(25)12-4-11(7-18-12)24-8-10(22-23-24)6-20-15(26)21-9-2-3-13(16)19-5-9/h2-3,5,8,11-12,18H,4,6-7H2,1H3,(H,17,25)(H2,20,21,26)/t11-,12+/m1/s1
InChIKey:
DEOQLVAAYNIDLQ-NEPJUHHUSA-N
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Cite this record
CBID:341321 http://www.chembase.cn/molecule-341321.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2S,4R)-4-[4-({[(6-chloropyridin-3-yl)carbamoyl]amino}methyl)-1H-1,2,3-triazol-1-yl]-N-methylpyrrolidine-2-carboxamide
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IUPAC Traditional name
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(2S,4R)-4-[4-({[(6-chloropyridin-3-yl)carbamoyl]amino}methyl)-1,2,3-triazol-1-yl]-N-methylpyrrolidine-2-carboxamide
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Synonyms
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(2S,4R)-4-{4-[({[(6-chloropyridin-3-yl)amino]carbonyl}amino)methyl]-1H-1,2,3-triazol-1-yl}-N-methylpyrrolidine-2-carboxamide
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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12.216392
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H Acceptors
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6
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H Donor
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4
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LogD (pH = 5.5)
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-3.83083
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LogD (pH = 7.4)
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-2.43798
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Log P
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-0.7489631
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Molar Refractivity
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107.3942 cm3
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Polarizability
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36.099033 Å3
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Polar Surface Area
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125.86 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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H Acceptors
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6
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H Donor
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4
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Log P
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-1.24
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LOG S
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-2.21
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Polar Surface Area
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125.86 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent