5-acetamido-1-ethyl-2-(3-methoxyphenyl)-N-[2-(1H-pyrazol-4-yl)ethyl]-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 364398
• 分子式: C24H26N6O3
• 平均质量: 446.50164
• 单一同位素质量: 446.20663872
• SMILES: c1(n(c2c(C(=O)NCCc3c[nH]nc3)cc(cc2n1)NC(=O)C)CC)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1nc2c(n1CC)c(cc(c2)NC(=O)C)C(=O)NCCc1c[nH]nc1
• InChI: InChI=1S/C24H26N6O3/c1-4-30-22-20(24(32)25-9-8-16-13-26-27-14-16)11-18(28-15(2)31)12-21(22)29-23(30)17-6-5-7-19(10-17)33-3/h5-7,10-14H,4,8-9H2,1-3H3,(H,25,32)(H,26,27)(H,28,31)
• InChIKey: QWOUPWJQRPGGAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetamido-1-ethyl-2-(3-methoxyphenyl)-N-[2-(1H-pyrazol-4-yl)ethyl]-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 6-acetamido-3-ethyl-2-(3-methoxyphenyl)-N-[2-(1H-pyrazol-4-yl)ethyl]-1,3-benzodiazole-4-carboxamide
• 别名: 5-(acetylamino)-1-ethyl-2-(3-methoxyphenyl)-N-[2-(1H-pyrazol-4-yl)ethyl]-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.480919
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.31612
• LogD (pH = 7.4): 2.3361697
• Log P: 2.336432
• 摩尔折射率: 138.0717 cm^3
• 极化性: 48.8302 Å^3
• 极化表面积: 113.93 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: 6
• 质子供体: 3
• Log P: 3.1
• LOG S: -6.05
• 极化表面积: 113.93 Å^2
• 可自由旋转的化学键: 6