N-[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]-2-(pyridin-4-yl)quinoline-4-carboxamide

• ChemBase编号: 733235
• 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)NCCc1nnc([nH]1)C
• Canonical SMILES: O=C(c1cc(nc2c1cccc2)c1ccncc1)NCCc1nnc([nH]1)C
• InChI: InChI=1S/C20H18N6O/c1-13-23-19(26-25-13)8-11-22-20(27)16-12-18(14-6-9-21-10-7-14)24-17-5-3-2-4-15(16)17/h2-7,9-10,12H,8,11H2,1H3,(H,22,27)(H,23,25,26)
• InChIKey: QCHNBPNIYUOODU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.656199
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.079872
• LogD (pH = 7.4): 1.098937
• Log P: 1.0994154
• 摩尔折射率: 102.8124 cm^3
• 极化性: 40.827637 Å^3
• 极化表面积: 96.45 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: 2
• Log P: 1.0
• LOG S: -2.67
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 5