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

• ChemBase编号: 510552
• 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)CCOC)cc(C(=O)N(Cc1c(nn(c1)C)C)C)c2)c1ccccc1)C
• Canonical SMILES: COCCC(=O)Nc1cc(cc2c1n(C)c(n2)c1ccccc1)C(=O)N(Cc1cn(nc1C)C)C
• InChI: InChI=1S/C26H30N6O3/c1-17-20(16-31(3)29-17)15-30(2)26(34)19-13-21(27-23(33)11-12-35-5)24-22(14-19)28-25(32(24)4)18-9-7-6-8-10-18/h6-10,13-14,16H,11-12,15H2,1-5H3,(H,27,33)
• InChIKey: HWMGQVPAJMZSFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.283207
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3643184
• LogD (pH = 7.4): 2.3899057
• Log P: 2.3902476
• 摩尔折射率: 157.9619 cm^3
• 极化性: 52.36513 Å^3
• 极化表面积: 94.28 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.62
• LOG S: -6.09
• 极化表面积: 94.28 Å^2
• 可自由旋转的化学键: 7