2-(4-methylphenyl)-N-[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]quinoline-4-carboxamide

• ChemBase编号: 601125
• 分子式: C21H19N5O2
• 平均质量: 373.40786
• 单一同位素质量: 373.15387487
• SMILES: [nH]1c(=O)[nH]nc1CCNC(=O)c1cc(nc2c1cccc2)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1nc2ccccc2c(c1)C(=O)NCCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C21H19N5O2/c1-13-6-8-14(9-7-13)18-12-16(15-4-2-3-5-17(15)23-18)20(27)22-11-10-19-24-21(28)26-25-19/h2-9,12H,10-11H2,1H3,(H,22,27)(H2,24,25,26,28)
• InChIKey: KTFRSENEARPTGS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.554795
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.129598
• LogD (pH = 7.4): 3.1030836
• Log P: 3.1301973
• 摩尔折射率: 105.0657 cm^3
• 极化性: 42.213333 Å^3
• 极化表面积: 95.48 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: 3
• Log P: 1.78
• LOG S: -3.44
• 极化表面积: 103.53 Å^2
• 可自由旋转的化学键: 5