2-(hydroxymethyl)-N-methyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 695454
• 分子式: C20H19N5O2
• 平均质量: 361.39716
• 单一同位素质量: 361.15387487
• SMILES: n1c([nH]c2c1cc(C(=O)N(Cc1ccc(n3nccc3)cc1)C)cc2)CO
• Canonical SMILES: OCc1nc2c([nH]1)ccc(c2)C(=O)N(Cc1ccc(cc1)n1cccn1)C
• InChI: InChI=1S/C20H19N5O2/c1-24(12-14-3-6-16(7-4-14)25-10-2-9-21-25)20(27)15-5-8-17-18(11-15)23-19(13-26)22-17/h2-11,26H,12-13H2,1H3,(H,22,23)
• InChIKey: FEXZBXRLZKIULE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(hydroxymethyl)-N-methyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 2-(hydroxymethyl)-N-methyl-N-{[4-(pyrazol-1-yl)phenyl]methyl}-1H-1,3-benzodiazole-5-carboxamide
• 别名: 2-(hydroxymethyl)-N-methyl-N-[4-(1H-pyrazol-1-yl)benzyl]-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.693153
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6620479
• LogD (pH = 7.4): 1.6732632
• Log P: 1.6736047
• 摩尔折射率: 102.9575 cm^3
• 极化性: 40.29132 Å^3
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.56
• LOG S: -2.31
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 5