3-[3-methyl-1-(quinolin-8-yl)-1H-1,2,4-triazol-5-yl]-N-phenylpropanamide

• ChemBase编号: 849197
• 分子式: C21H19N5O
• 平均质量: 357.40846
• 单一同位素质量: 357.15896025
• SMILES: n1(c(nc(n1)C)CCC(=O)Nc1ccccc1)c1c2ncccc2ccc1
• Canonical SMILES: O=C(Nc1ccccc1)CCc1nc(nn1c1cccc2c1nccc2)C
• InChI: InChI=1S/C21H19N5O/c1-15-23-19(12-13-20(27)24-17-9-3-2-4-10-17)26(25-15)18-11-5-7-16-8-6-14-22-21(16)18/h2-11,14H,12-13H2,1H3,(H,24,27)
• InChIKey: ONOBOBQVKLNCLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-methyl-1-(quinolin-8-yl)-1H-1,2,4-triazol-5-yl]-N-phenylpropanamide
• IUPAC传统名: 3-[5-methyl-2-(quinolin-8-yl)-1,2,4-triazol-3-yl]-N-phenylpropanamide
• 别名: 3-(3-methyl-1-quinolin-8-yl-1H-1,2,4-triazol-5-yl)-N-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 14.183505
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4820194
• LogD (pH = 7.4): 3.4843147
• Log P: 3.484344
• 摩尔折射率: 105.7508 cm^3
• 极化性: 41.251163 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.8
• LOG S: -4.19
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5