N-[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]-2-(pyridin-4-yl)quinoline-4-carboxamide

• ChemBase编号: 396447
• 分子式: C20H18N6O
• 平均质量: 358.39652
• 单一同位素质量: 358.15420923
• SMILES: c1(cc(nc2c1cccc2)c1ccncc1)C(=O)NCCc1ncnn1C
• Canonical SMILES: O=C(c1cc(nc2c1cccc2)c1ccncc1)NCCc1ncnn1C
• InChI: InChI=1S/C20H18N6O/c1-26-19(23-13-24-26)8-11-22-20(27)16-12-18(14-6-9-21-10-7-14)25-17-5-3-2-4-15(16)17/h2-7,9-10,12-13H,8,11H2,1H3,(H,22,27)
• InChIKey: NYCDTDDVOITWPG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.265083
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7779411
• LogD (pH = 7.4): 1.7963716
• Log P: 1.7966129
• 摩尔折射率: 113.2782 cm^3
• 极化性: 40.815224 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: 0.87
• LOG S: -2.56
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 5