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

• ChemBase编号: 316520
• 分子式: C26H30N6O3
• 平均质量: 474.5548
• 单一同位素质量: 474.23793885
• SMILES: c1(c(nn(c1)C)C)C(NC(=O)c1cc2nc(n(c2c(NC(=O)c2c(OC)cccc2)c1)C)CC)C
• Canonical SMILES: CCc1nc2c(n1C)c(cc(c2)C(=O)NC(c1cn(nc1C)C)C)NC(=O)c1ccccc1OC
• InChI: InChI=1S/C26H30N6O3/c1-7-23-28-20-12-17(25(33)27-15(2)19-14-31(4)30-16(19)3)13-21(24(20)32(23)5)29-26(34)18-10-8-9-11-22(18)35-6/h8-15H,7H2,1-6H3,(H,27,33)(H,29,34)
• InChIKey: LYPNDKVVGJMKOI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.423924
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8025203
• LogD (pH = 7.4): 3.012057
• Log P: 3.015589
• 摩尔折射率: 147.4309 cm^3
• 极化性: 51.577408 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: 3.41
• LOG S: -7.02
• 极化表面积: 103.07 Å^2
• 可自由旋转的化学键: 5