2-ethyl-7-(2-methoxybenzamido)-N,1-dimethyl-N-(1H-pyrazol-5-ylmethyl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 558158
• 分子式: C24H26N6O3
• 平均质量: 446.50164
• 单一同位素质量: 446.20663872
• SMILES: n1c(n(c2c1cc(C(=O)N(Cc1[nH]ncc1)C)cc2NC(=O)c1c(OC)cccc1)C)CC
• Canonical SMILES: COc1ccccc1C(=O)Nc1cc(cc2c1n(C)c(n2)CC)C(=O)N(Cc1[nH]ncc1)C
• InChI: InChI=1S/C24H26N6O3/c1-5-21-26-18-12-15(24(32)29(2)14-16-10-11-25-28-16)13-19(22(18)30(21)3)27-23(31)17-8-6-7-9-20(17)33-4/h6-13H,5,14H2,1-4H3,(H,25,28)(H,27,31)
• InChIKey: IISYEPCJRVZAQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.315078
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.280009
• LogD (pH = 7.4): 2.4842227
• Log P: 2.487645
• 摩尔折射率: 127.9788 cm^3
• 极化性: 48.057606 Å^3
• 极化表面积: 105.14 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: 6
• 质子供体: 2
• Log P: 2.6
• LOG S: -5.64
• 极化表面积: 105.14 Å^2
• 可自由旋转的化学键: 5