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

• ChemBase编号: 750780
• 分子式: C17H19N5OS
• 平均质量: 341.43066
• 单一同位素质量: 341.13103125
• SMILES: n1[nH]c(cn1)SCCNC(=O)c1c2c(nc(c1)C)ccc(c2)CC
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)NCCSc1cnn[nH]1
• InChI: InChI=1S/C17H19N5OS/c1-3-12-4-5-15-13(9-12)14(8-11(2)20-15)17(23)18-6-7-24-16-10-19-22-21-16/h4-5,8-10H,3,6-7H2,1-2H3,(H,18,23)(H,19,21,22)
• InChIKey: ZOROWNHSZVJYJY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.5639267
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.468293
• LogD (pH = 7.4): 2.257804
• Log P: 2.477429
• 摩尔折射率: 96.5369 cm^3
• 极化性: 37.410427 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.91
• LOG S: -4.17
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 6