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

• ChemBase编号: 321988
• 分子式: C25H28N6O3
• 平均质量: 460.52822
• 单一同位素质量: 460.22228879
• SMILES: n1c(n(c2c1cc(C(=O)NCc1nn(c(c1)C)C)cc2NC(=O)c1c(OC)cccc1)C)CC
• Canonical SMILES: CCc1nc2c(n1C)c(cc(c2)C(=O)NCc1nn(c(c1)C)C)NC(=O)c1ccccc1OC
• InChI: InChI=1S/C25H28N6O3/c1-6-22-27-19-12-16(24(32)26-14-17-11-15(2)31(4)29-17)13-20(23(19)30(22)3)28-25(33)18-9-7-8-10-21(18)34-5/h7-13H,6,14H2,1-5H3,(H,26,32)(H,28,33)
• InChIKey: YZCXJFCBAWDVLQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.422079
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5357304
• LogD (pH = 7.4): 2.745143
• Log P: 2.748677
• 摩尔折射率: 143.0481 cm^3
• 极化性: 49.739483 Å^3
• 极化表面积: 103.07 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: 2
• Log P: 3.15
• LOG S: -6.91
• 极化表面积: 103.07 Å^2
• 可自由旋转的化学键: 5