2,8-dimethyl-N-[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]quinoline-4-carboxamide

• ChemBase编号: 541007
• 分子式: C16H17N5O2
• 平均质量: 311.33848
• 单一同位素质量: 311.13822481
• SMILES: [nH]1c(=O)[nH]nc1CCNC(=O)c1c2c(nc(c1)C)c(ccc2)C
• Canonical SMILES: Cc1cc(C(=O)NCCc2n[nH]c(=O)[nH]2)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C16H17N5O2/c1-9-4-3-5-11-12(8-10(2)18-14(9)11)15(22)17-7-6-13-19-16(23)21-20-13/h3-5,8H,6-7H2,1-2H3,(H,17,22)(H2,19,20,21,23)
• InChIKey: DFUHGKUOBPVERB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,8-dimethyl-N-[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]quinoline-4-carboxamide
• IUPAC传统名: 2,8-dimethyl-N-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]quinoline-4-carboxamide
• 别名: 2,8-dimethyl-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: 8.554799
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.2238675
• LogD (pH = 7.4): 1.2013271
• Log P: 1.2284918
• 摩尔折射率: 84.893 cm^3
• 极化性: 33.01908 Å^3
• 极化表面积: 95.48 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: 3
• Log P: 0.43
• LOG S: -1.84
• 极化表面积: 103.53 Å^2
• 可自由旋转的化学键: 4