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

• ChemBase编号: 410609
• 分子式: C16H17N5O
• 平均质量: 295.33908
• 单一同位素质量: 295.14331019
• SMILES: c1(n(cnn1)CC)C(NC(=O)c1cc2c(nc1)cccc2)C
• Canonical SMILES: CCn1cnnc1C(NC(=O)c1cnc2c(c1)cccc2)C
• InChI: InChI=1S/C16H17N5O/c1-3-21-10-18-20-15(21)11(2)19-16(22)13-8-12-6-4-5-7-14(12)17-9-13/h4-11H,3H2,1-2H3,(H,19,22)
• InChIKey: JKXGQDSGESTNJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.174241
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0716968
• LogD (pH = 7.4): 1.0731642
• Log P: 1.073183
• 摩尔折射率: 85.2042 cm^3
• 极化性: 32.587997 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.34
• LOG S: -2.5
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4