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

• ChemBase编号: 638562
• 分子式: C25H28N6O3
• 平均质量: 460.52822
• 单一同位素质量: 460.22228879
• SMILES: n1c2c(c(NC(=O)COC)cc(C(=O)NCCc3cn(nc3)C)c2)n(c1)CCc1ccccc1
• Canonical SMILES: COCC(=O)Nc1cc(cc2c1n(CCc1ccccc1)cn2)C(=O)NCCc1cnn(c1)C
• InChI: InChI=1S/C25H28N6O3/c1-30-15-19(14-28-30)8-10-26-25(33)20-12-21-24(22(13-20)29-23(32)16-34-2)31(17-27-21)11-9-18-6-4-3-5-7-18/h3-7,12-15,17H,8-11,16H2,1-2H3,(H,26,33)(H,29,32)
• InChIKey: RRFZNIORDJQVRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-methoxyacetamido)-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-1-(2-phenylethyl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 7-(2-methoxyacetamido)-N-[2-(1-methylpyrazol-4-yl)ethyl]-1-(2-phenylethyl)-1,3-benzodiazole-5-carboxamide
• 别名: 7-[(methoxyacetyl)amino]-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-1-(2-phenylethyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.525477
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.989495
• LogD (pH = 7.4): 2.0739584
• Log P: 2.075214
• 摩尔折射率: 142.7953 cm^3
• 极化性: 49.860188 Å^3
• 极化表面积: 103.07 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.23
• LOG S: -5.95
• 极化表面积: 103.07 Å^2
• 可自由旋转的化学键: 9