2,6-dimethyl-N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}quinoline-4-carboxamide

• ChemBase编号: 655424
• 分子式: C17H19N5OS
• 平均质量: 341.43066
• 单一同位素质量: 341.13103125
• SMILES: n1(c(nnc1)SCCNC(=O)c1c2c(nc(c1)C)ccc(c2)C)C
• Canonical SMILES: Cc1ccc2c(c1)c(cc(n2)C)C(=O)NCCSc1nncn1C
• InChI: InChI=1S/C17H19N5OS/c1-11-4-5-15-13(8-11)14(9-12(2)20-15)16(23)18-6-7-24-17-21-19-10-22(17)3/h4-5,8-10H,6-7H2,1-3H3,(H,18,23)
• InChIKey: WWQXBPDVVVVRNO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.2131405
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8434752
• LogD (pH = 7.4): 1.849192
• Log P: 1.8492653
• 摩尔折射率: 98.1792 cm^3
• 极化性: 37.348392 Å^3
• 极化表面积: 72.7 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: 1
• Log P: 1.86
• LOG S: -3.28
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5