2,3,6-trimethyl-N-{[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}quinoline-4-carboxamide

• ChemBase编号: 836486
• 分子式: C21H20N6O
• 平均质量: 372.4231
• 单一同位素质量: 372.16985929
• SMILES: n1c(n[nH]c1CNC(=O)c1c2c(nc(c1C)C)ccc(c2)C)c1ccncc1
• Canonical SMILES: Cc1ccc2c(c1)c(C(=O)NCc1[nH]nc(n1)c1ccncc1)c(c(n2)C)C
• InChI: InChI=1S/C21H20N6O/c1-12-4-5-17-16(10-12)19(13(2)14(3)24-17)21(28)23-11-18-25-20(27-26-18)15-6-8-22-9-7-15/h4-10H,11H2,1-3H3,(H,23,28)(H,25,26,27)
• InChIKey: LAQLZVIXFSOBLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3,6-trimethyl-N-{[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}quinoline-4-carboxamide
• IUPAC传统名: 2,3,6-trimethyl-N-{[5-(pyridin-4-yl)-2H-1,2,4-triazol-3-yl]methyl}quinoline-4-carboxamide
• 别名: 2,3,6-trimethyl-N-{[3-(4-pyridinyl)-1H-1,2,4-triazol-5-yl]methyl}-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 7.7636056
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.0028405
• LogD (pH = 7.4): 2.86802
• Log P: 3.0191855
• 摩尔折射率: 118.6836 cm^3
• 极化性: 41.816257 Å^3
• 极化表面积: 96.45 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: 5
• 质子供体: 2
• Log P: 2.71
• LOG S: -4.23
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 4