2-[(3S)-3-hydroxypyrrolidin-1-yl]-N,1-dimethyl-N-(1H-pyrazol-3-ylmethyl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 739418
• Molecular Formular: C18H22N6O2
• Molecular Mass: 354.40628
• Monoisotopic Mass: 354.18042397
• SMILES: c1(nc2c(n1C)ccc(C(=O)N(Cc1n[nH]cc1)C)c2)N1C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN(C1)c1nc2c(n1C)ccc(c2)C(=O)N(Cc1n[nH]cc1)C
• InChI: InChI=1S/C18H22N6O2/c1-22(10-13-5-7-19-21-13)17(26)12-3-4-16-15(9-12)20-18(23(16)2)24-8-6-14(25)11-24/h3-5,7,9,14,25H,6,8,10-11H2,1-2H3,(H,19,21)/t14-/m0/s1
• InChIKey: SNVVVLGWIMMFOW-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.096217
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.78604347
• LogD (pH = 7.4): 0.9393061
• Log P: 0.9416952
• Molar Refractivity: 99.2756 cm^3
• Polarizability: 37.718906 Å^3
• Polar Surface Area: 90.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.84
• LOG S: -2.38
• Polar Surface Area: 90.28 Å^2
• Rotatable Bonds: 4