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

• ChemBase编号: 357613
• 分子式: C16H17N5OS
• 平均质量: 327.40408
• 单一同位素质量: 327.11538119
• SMILES: c1(c(nc2c(c1)cc(cc2)C)C)C(=O)NCCSc1ncn[nH]1
• Canonical SMILES: Cc1ccc2c(c1)cc(c(n2)C)C(=O)NCCSc1ncn[nH]1
• InChI: InChI=1S/C16H17N5OS/c1-10-3-4-14-12(7-10)8-13(11(2)20-14)15(22)17-5-6-23-16-18-9-19-21-16/h3-4,7-9H,5-6H2,1-2H3,(H,17,22)(H,18,19,21)
• InChIKey: CUFCSEPSPUBZAN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.4077134
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3012345
• LogD (pH = 7.4): 2.0349958
• Log P: 2.3221753
• 摩尔折射率: 92.973 cm^3
• 极化性: 35.574192 Å^3
• 极化表面积: 83.56 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: 2.79
• LOG S: -3.97
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 5