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

• ChemBase编号: 684622
• 分子式: C25H28N6O3
• 平均质量: 460.52822
• 单一同位素质量: 460.22228879
• SMILES: n1(c(nc2c1c(NC(=O)COC)cc(C(=O)N(Cc1c(nn(c1)C)C)C)c2)c1ccccc1)C
• Canonical SMILES: COCC(=O)Nc1cc(cc2c1n(C)c(n2)c1ccccc1)C(=O)N(Cc1cn(nc1C)C)C
• InChI: InChI=1S/C25H28N6O3/c1-16-19(14-30(3)28-16)13-29(2)25(33)18-11-20(26-22(32)15-34-5)23-21(12-18)27-24(31(23)4)17-9-7-6-8-10-17/h6-12,14H,13,15H2,1-5H3,(H,26,32)
• InChIKey: GXDQJIOZQYINEL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.5397005
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1282077
• LogD (pH = 7.4): 2.1528807
• Log P: 2.153235
• 摩尔折射率: 153.2625 cm^3
• 极化性: 50.523033 Å^3
• 极化表面积: 94.28 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: 7
• 质子供体: 1
• Log P: 2.29
• LOG S: -5.69
• 极化表面积: 94.28 Å^2
• 可自由旋转的化学键: 6