7-(2-methoxyacetamido)-N,1-dimethyl-2-phenyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 313773
• 分子式: C26H30N6O3
• 平均质量: 474.5548
• 单一同位素质量: 474.23793885
• SMILES: n1(c(nc2c1c(NC(=O)COC)cc(C(=O)N(Cc1n[nH]c(c1)CCC)C)c2)c1ccccc1)C
• Canonical SMILES: COCC(=O)Nc1cc(cc2c1n(C)c(n2)c1ccccc1)C(=O)N(Cc1n[nH]c(c1)CCC)C
• InChI: InChI=1S/C26H30N6O3/c1-5-9-19-14-20(30-29-19)15-31(2)26(34)18-12-21(27-23(33)16-35-4)24-22(13-18)28-25(32(24)3)17-10-7-6-8-11-17/h6-8,10-14H,5,9,15-16H2,1-4H3,(H,27,33)(H,29,30)
• InChIKey: OBXFZZYDXLJQEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.539084
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.1219049
• LogD (pH = 7.4): 3.1459665
• Log P: 3.146313
• 摩尔折射率: 147.2075 cm^3
• 极化性: 52.447758 Å^3
• 极化表面积: 105.14 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.38
• LOG S: -6.61
• 极化表面积: 105.14 Å^2
• 可自由旋转的化学键: 6