2,6-dimethyl-N-[2-(4H-1,2,4-triazol-4-yl)ethyl]quinoline-4-carboxamide

• ChemBase编号: 342597
• 分子式: C16H17N5O
• 平均质量: 295.33908
• 单一同位素质量: 295.14331019
• SMILES: c1(c2c(nc(c1)C)ccc(c2)C)C(=O)NCCn1cnnc1
• Canonical SMILES: Cc1ccc2c(c1)c(cc(n2)C)C(=O)NCCn1cnnc1
• InChI: InChI=1S/C16H17N5O/c1-11-3-4-15-13(7-11)14(8-12(2)20-15)16(22)17-5-6-21-9-18-19-10-21/h3-4,7-10H,5-6H2,1-2H3,(H,17,22)
• InChIKey: VXUVVNUMWAUZDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-N-[2-(4H-1,2,4-triazol-4-yl)ethyl]quinoline-4-carboxamide
• IUPAC传统名: 2,6-dimethyl-N-[2-(1,2,4-triazol-4-yl)ethyl]quinoline-4-carboxamide
• 别名: 2,6-dimethyl-N-[2-(4H-1,2,4-triazol-4-yl)ethyl]-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.202814
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.79057366
• LogD (pH = 7.4): 0.7964088
• Log P: 0.79648364
• 摩尔折射率: 85.7438 cm^3
• 极化性: 32.514874 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: 1.1
• LOG S: -2.29
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4