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

• ChemBase编号: 826143
• 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(CCc1cn(nc1)C)C)c2)c1ccccc1)C
• Canonical SMILES: COCCC(=O)Nc1cc(cc2c1n(C)c(n2)c1ccccc1)C(=O)N(CCc1cnn(c1)C)C
• InChI: InChI=1S/C26H30N6O3/c1-30(12-10-18-16-27-31(2)17-18)26(34)20-14-21(28-23(33)11-13-35-4)24-22(15-20)29-25(32(24)3)19-8-6-5-7-9-19/h5-9,14-17H,10-13H2,1-4H3,(H,28,33)
• InChIKey: AZYGOHLXXPXJGX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.2833
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5220242
• LogD (pH = 7.4): 2.5472019
• Log P: 2.5475388
• 摩尔折射率: 158.1254 cm^3
• 极化性: 52.447536 Å^3
• 极化表面积: 94.28 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: 7
• 质子供体: 1
• Log P: 2.08
• LOG S: -6.38
• 极化表面积: 94.28 Å^2
• 可自由旋转的化学键: 8