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

• ChemBase编号: 538433
• 分子式: C21H19N5O
• 平均质量: 357.40846
• 单一同位素质量: 357.15896025
• SMILES: c1(cc(nc2c1cccc2)c1ccc(cc1)C)C(=O)NCCn1ncnc1
• Canonical SMILES: Cc1ccc(cc1)c1nc2ccccc2c(c1)C(=O)NCCn1cncn1
• InChI: InChI=1S/C21H19N5O/c1-15-6-8-16(9-7-15)20-12-18(17-4-2-3-5-19(17)25-20)21(27)23-10-11-26-14-22-13-24-26/h2-9,12-14H,10-11H2,1H3,(H,23,27)
• InChIKey: OBEKLZFDLKUXGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.259357
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2942917
• LogD (pH = 7.4): 3.294769
• Log P: 3.2947752
• 摩尔折射率: 115.9263 cm^3
• 极化性: 41.741028 Å^3
• 极化表面积: 72.7 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: 4
• 质子供体: 1
• Log P: 2.46
• LOG S: -3.91
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5