2,6-dimethyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]quinoline-3-carboxamide

• ChemBase编号: 770701
• 分子式: C16H17N5O
• 平均质量: 295.33908
• 单一同位素质量: 295.14331019
• SMILES: c1(C(=O)NC(c2ncn[nH]2)C)c(nc2c(c1)cc(cc2)C)C
• Canonical SMILES: Cc1ccc2c(c1)cc(c(n2)C)C(=O)NC(c1ncn[nH]1)C
• InChI: InChI=1S/C16H17N5O/c1-9-4-5-14-12(6-9)7-13(10(2)19-14)16(22)20-11(3)15-17-8-18-21-15/h4-8,11H,1-3H3,(H,20,22)(H,17,18,21)
• InChIKey: YASNYPOCDLBDMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]quinoline-3-carboxamide
• IUPAC传统名: 2,6-dimethyl-N-[1-(2H-1,2,4-triazol-3-yl)ethyl]quinoline-3-carboxamide
• 别名: 2,6-dimethyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]quinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.223427
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8176038
• LogD (pH = 7.4): 1.7747025
• Log P: 1.8340765
• 摩尔折射率: 84.8821 cm^3
• 极化性: 32.502716 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.0
• LOG S: -3.07
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 3