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2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1H-1,3-benzodiazole-5-carboxamide
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ChemBase ID:
341173
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Molecular Formular:
C19H23N5O2S
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Molecular Mass:
385.48322
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Monoisotopic Mass:
385.157246
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SMILES and InChIs
SMILES:
c1(nc2c(n1C)ccc(C(=O)NCCc1c(ncs1)C)c2)N1C[C@H](CC1)O
Canonical SMILES:
O[C@H]1CCN(C1)c1nc2c(n1C)ccc(c2)C(=O)NCCc1scnc1C
InChI:
InChI=1S/C19H23N5O2S/c1-12-17(27-11-21-12)5-7-20-18(26)13-3-4-16-15(9-13)22-19(23(16)2)24-8-6-14(25)10-24/h3-4,9,11,14,25H,5-8,10H2,1-2H3,(H,20,26)/t14-/m0/s1
InChIKey:
RMVGTULPVLTECB-AWEZNQCLSA-N
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Cite this record
CBID:341173 http://www.chembase.cn/molecule-341173.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1H-1,3-benzodiazole-5-carboxamide
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IUPAC Traditional name
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2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1,3-benzodiazole-5-carboxamide
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Synonyms
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2-[(3S)-3-hydroxy-1-pyrrolidinyl]-1-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1H-benzimidazole-5-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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14.440364
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H Acceptors
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5
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H Donor
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2
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LogD (pH = 5.5)
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1.3822138
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LogD (pH = 7.4)
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1.541132
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Log P
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1.5436268
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Molar Refractivity
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105.6631 cm3
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Polarizability
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40.45269 Å3
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Polar Surface Area
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83.28 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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2
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Log P
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0.4
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LOG S
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-2.35
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Polar Surface Area
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83.28 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