2-benzyl-1-methyl-5-propanamido-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 834907
• 分子式: C29H28N6O2
• 平均质量: 492.57162
• 单一同位素质量: 492.22737417
• SMILES: c1(nc2c(c(C(=O)NCc3cc(n4nccc4)ccc3)cc(c2)NC(=O)CC)n1C)Cc1ccccc1
• Canonical SMILES: CCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)NCc1cccc(c1)n1cccn1)C)Cc1ccccc1
• InChI: InChI=1S/C29H28N6O2/c1-3-27(36)32-22-17-24(28-25(18-22)33-26(34(28)2)16-20-9-5-4-6-10-20)29(37)30-19-21-11-7-12-23(15-21)35-14-8-13-31-35/h4-15,17-18H,3,16,19H2,1-2H3,(H,30,37)(H,32,36)
• InChIKey: NORFKVPHOUSDEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-benzyl-1-methyl-5-propanamido-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 2-benzyl-3-methyl-6-propanamido-N-{[3-(pyrazol-1-yl)phenyl]methyl}-1,3-benzodiazole-4-carboxamide
• 别名: 2-benzyl-1-methyl-5-(propionylamino)-N-[3-(1H-pyrazol-1-yl)benzyl]-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.424362
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.1559005
• LogD (pH = 7.4): 4.2618885
• Log P: 4.2634387
• 摩尔折射率: 145.4671 cm^3
• 极化性: 55.84666 Å^3
• 极化表面积: 93.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.89
• LOG S: -8.12
• 极化表面积: 93.84 Å^2
• 可自由旋转的化学键: 7