2-benzyl-N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N,1-dimethyl-5-propanamido-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 707358
• 分子式: C29H34N6O2
• 平均质量: 498.61926
• 单一同位素质量: 498.27432436
• SMILES: c1(c2n(c(nc2cc(c1)NC(=O)CC)Cc1ccccc1)C)C(=O)N(Cc1n[nH]c2c1CCCCC2)C
• Canonical SMILES: CCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)N(Cc1n[nH]c2c1CCCCC2)C)C)Cc1ccccc1
• InChI: InChI=1S/C29H34N6O2/c1-4-27(36)30-20-16-22(28-24(17-20)31-26(35(28)3)15-19-11-7-5-8-12-19)29(37)34(2)18-25-21-13-9-6-10-14-23(21)32-33-25/h5,7-8,11-12,16-17H,4,6,9-10,13-15,18H2,1-3H3,(H,30,36)(H,32,33)
• InChIKey: MYKYMFNNIZZCCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-benzyl-N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N,1-dimethyl-5-propanamido-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 2-benzyl-N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N,3-dimethyl-6-propanamido-1,3-benzodiazole-4-carboxamide
• 别名: 2-benzyl-N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N,1-dimethyl-5-(propionylamino)-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.448179
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.3440013
• LogD (pH = 7.4): 4.4463787
• Log P: 4.447869
• 摩尔折射率: 147.282 cm^3
• 极化性: 55.724445 Å^3
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.34
• LOG S: -7.21
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 6