2,8-dimethyl-N-{[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}quinoline-4-carboxamide

• ChemBase编号: 826261
• 分子式: C21H19N5O
• 平均质量: 357.40846
• 单一同位素质量: 357.15896025
• SMILES: c1(c2c(nc(c1)C)c(ccc2)C)C(=O)NCc1ccc(n2ncnc2)cc1
• Canonical SMILES: Cc1cc(C(=O)NCc2ccc(cc2)n2cncn2)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C21H19N5O/c1-14-4-3-5-18-19(10-15(2)25-20(14)18)21(27)23-11-16-6-8-17(9-7-16)26-13-22-12-24-26/h3-10,12-13H,11H2,1-2H3,(H,23,27)
• InChIKey: UUMFIFZUBCXDLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,8-dimethyl-N-{[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}quinoline-4-carboxamide
• IUPAC传统名: 2,8-dimethyl-N-{[4-(1,2,4-triazol-1-yl)phenyl]methyl}quinoline-4-carboxamide
• 别名: 2,8-dimethyl-N-[4-(1H-1,2,4-triazol-1-yl)benzyl]-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.283826
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9694943
• LogD (pH = 7.4): 2.973726
• Log P: 2.9737804
• 摩尔折射率: 105.7355 cm^3
• 极化性: 40.95691 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.07
• LOG S: -4.43
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4