N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 736778
• 分子式: C16H17N5O2
• 平均质量: 311.33848
• 单一同位素质量: 311.13822481
• SMILES: c1(c2c([nH]c(=O)c1)cccc2)C(=O)NCCc1n(cnn1)CC
• Canonical SMILES: CCn1cnnc1CCNC(=O)c1cc(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C16H17N5O2/c1-2-21-10-18-20-14(21)7-8-17-16(23)12-9-15(22)19-13-6-4-3-5-11(12)13/h3-6,9-10H,2,7-8H2,1H3,(H,17,23)(H,19,22)
• InChIKey: AYSRTZJBFXFYBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.36739
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.041015487
• LogD (pH = 7.4): 0.041175153
• Log P: 0.04117764
• 摩尔折射率: 89.4526 cm^3
• 极化性: 32.032917 Å^3
• 极化表面积: 88.91 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: 2
• Log P: 0.09
• LOG S: -2.86
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 5