N-[2-(dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-2-(pyridin-4-yl)quinoline-4-carboxamide

• ChemBase编号: 690337
• 分子式: C21H20N6O
• 平均质量: 372.4231
• 单一同位素质量: 372.16985929
• SMILES: n1c(n(nc1C)CCNC(=O)c1cc(nc2c1cccc2)c1ccncc1)C
• Canonical SMILES: Cc1nn(c(n1)C)CCNC(=O)c1cc(nc2c1cccc2)c1ccncc1
• InChI: InChI=1S/C21H20N6O/c1-14-24-15(2)27(26-14)12-11-23-21(28)18-13-20(16-7-9-22-10-8-16)25-19-6-4-3-5-17(18)19/h3-10,13H,11-12H2,1-2H3,(H,23,28)
• InChIKey: YGMAMRBNJXSJAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-2-(pyridin-4-yl)quinoline-4-carboxamide
• IUPAC传统名: N-[2-(dimethyl-1,2,4-triazol-1-yl)ethyl]-2-(pyridin-4-yl)quinoline-4-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-2-(4-pyridinyl)-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.248405
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.146031
• LogD (pH = 7.4): 2.1654093
• Log P: 2.1656625
• 摩尔折射率: 117.7933 cm^3
• 极化性: 42.580803 Å^3
• 极化表面积: 85.59 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: 5
• 质子供体: 1
• Log P: 1.12
• LOG S: -2.87
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 5