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

• ChemBase编号: 844252
• 分子式: C20H18N6O
• 平均质量: 358.39652
• 单一同位素质量: 358.15420923
• SMILES: n1(c2c(CNC(=O)c3c4c(nc(c3)C)ccc(c4)C)cccn2)ncnc1
• Canonical SMILES: Cc1ccc2c(c1)c(cc(n2)C)C(=O)NCc1cccnc1n1cncn1
• InChI: InChI=1S/C20H18N6O/c1-13-5-6-18-16(8-13)17(9-14(2)25-18)20(27)23-10-15-4-3-7-22-19(15)26-12-21-11-24-26/h3-9,11-12H,10H2,1-2H3,(H,23,27)
• InChIKey: KGTNTOVXRHTUCO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.095467
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.344923
• LogD (pH = 7.4): 2.350494
• Log P: 2.3505654
• 摩尔折射率: 103.8921 cm^3
• 极化性: 39.365555 Å^3
• 极化表面积: 85.59 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: 1
• Log P: 1.58
• LOG S: -3.16
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 4