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1-(2-{[(1-methyl-1H-pyrazol-4-yl)carbamoyl]amino}ethyl)piperidine-3-carboxamide
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ChemBase ID:
320800
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Molecular Formular:
C13H22N6O2
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Molecular Mass:
294.35278
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Monoisotopic Mass:
294.18042397
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SMILES and InChIs
SMILES:
c1(cn(nc1)C)NC(=O)NCCN1CC(C(=O)N)CCC1
Canonical SMILES:
O=C(Nc1cnn(c1)C)NCCN1CCCC(C1)C(=O)N
InChI:
InChI=1S/C13H22N6O2/c1-18-9-11(7-16-18)17-13(21)15-4-6-19-5-2-3-10(8-19)12(14)20/h7,9-10H,2-6,8H2,1H3,(H2,14,20)(H2,15,17,21)
InChIKey:
KQVHFWDOAOASBG-UHFFFAOYSA-N
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Cite this record
CBID:320800 http://www.chembase.cn/molecule-320800.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-(2-{[(1-methyl-1H-pyrazol-4-yl)carbamoyl]amino}ethyl)piperidine-3-carboxamide
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IUPAC Traditional name
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1-(2-{[(1-methylpyrazol-4-yl)carbamoyl]amino}ethyl)piperidine-3-carboxamide
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Synonyms
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1-[2-({[(1-methyl-1H-pyrazol-4-yl)amino]carbonyl}amino)ethyl]piperidine-3-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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11.41326
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H Acceptors
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4
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H Donor
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3
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LogD (pH = 5.5)
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-3.7580357
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LogD (pH = 7.4)
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-1.9869413
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Log P
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-1.0303332
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Molar Refractivity
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91.467 cm3
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Polarizability
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29.872047 Å3
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Polar Surface Area
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105.28 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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4
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H Donor
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3
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Log P
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-1.0
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LOG S
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-1.8
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Polar Surface Area
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105.28 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