1-benzyl-2-methyl-5-(2-methylpropanamido)-N-[1-(trimethyl-1H-pyrazol-4-yl)ethyl]-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 341888
• 分子式: C28H34N6O2
• 平均质量: 486.60856
• 单一同位素质量: 486.27432436
• SMILES: n1(c2c(C(=O)NC(c3c(nn(c3C)C)C)C)cc(NC(=O)C(C)C)cc2nc1C)Cc1ccccc1
• Canonical SMILES: CC(C(=O)Nc1cc2nc(n(c2c(c1)C(=O)NC(c1c(C)nn(c1C)C)C)Cc1ccccc1)C)C
• InChI: InChI=1S/C28H34N6O2/c1-16(2)27(35)31-22-13-23(28(36)29-17(3)25-18(4)32-33(7)19(25)5)26-24(14-22)30-20(6)34(26)15-21-11-9-8-10-12-21/h8-14,16-17H,15H2,1-7H3,(H,29,36)(H,31,35)
• InChIKey: DZJRTNJOBIHFBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-2-methyl-5-(2-methylpropanamido)-N-[1-(trimethyl-1H-pyrazol-4-yl)ethyl]-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 3-benzyl-2-methyl-6-(2-methylpropanamido)-N-[1-(trimethylpyrazol-4-yl)ethyl]-1,3-benzodiazole-4-carboxamide
• 别名: 1-benzyl-5-(isobutyrylamino)-2-methyl-N-[1-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethyl]-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.312298
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.5642977
• LogD (pH = 7.4): 3.7824013
• Log P: 3.7861063
• 摩尔折射率: 154.634 cm^3
• 极化性: 54.530567 Å^3
• 极化表面积: 93.84 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: 6
• 质子供体: 2
• Log P: 4.2
• LOG S: -8.15
• 极化表面积: 93.84 Å^2
• 可自由旋转的化学键: 6