2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 763220
• Molecular Formular: C17H21N7O2
• Molecular Mass: 355.39434
• Monoisotopic Mass: 355.17567295
• SMILES: c1(nc2c(n1C)ccc(C(=O)NCc1nc([nH]n1)C)c2)N1C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN(C1)c1nc2c(n1C)ccc(c2)C(=O)NCc1n[nH]c(n1)C
• InChI: InChI=1S/C17H21N7O2/c1-10-19-15(22-21-10)8-18-16(26)11-3-4-14-13(7-11)20-17(23(14)2)24-6-5-12(25)9-24/h3-4,7,12,25H,5-6,8-9H2,1-2H3,(H,18,26)(H,19,21,22)/t12-/m0/s1
• InChIKey: CPWYSZMYDMNFPM-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: 2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1,3-benzodiazole-5-carboxamide
• Synonyms: 2-[(3S)-3-hydroxy-1-pyrrolidinyl]-1-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.045268
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.61501086
• LogD (pH = 7.4): 0.7637259
• Log P: 0.7756442
• Molar Refractivity: 98.0266 cm^3
• Polarizability: 36.77843 Å^3
• Polar Surface Area: 111.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.85
• LOG S: -2.38
• Polar Surface Area: 111.96 Å^2
• Rotatable Bonds: 4