N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethyl}quinoline-3-carboxamide

• ChemBase编号: 746576
• 分子式: C15H15N5OS
• 平均质量: 313.3775
• 单一同位素质量: 313.09973113
• SMILES: n1c([nH]nc1C)SCCNC(=O)c1cc2c(nc1)cccc2
• Canonical SMILES: Cc1n[nH]c(n1)SCCNC(=O)c1cnc2c(c1)cccc2
• InChI: InChI=1S/C15H15N5OS/c1-10-18-15(20-19-10)22-7-6-16-14(21)12-8-11-4-2-3-5-13(11)17-9-12/h2-5,8-9H,6-7H2,1H3,(H,16,21)(H,18,19,20)
• InChIKey: FJXFJDQGCPVBIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethyl}quinoline-3-carboxamide
• IUPAC传统名: N-{2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]ethyl}quinoline-3-carboxamide
• 别名: N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)thio]ethyl}quinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.357575
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1945274
• LogD (pH = 7.4): 2.1524086
• Log P: 2.1965072
• 摩尔折射率: 87.9647 cm^3
• 极化性: 33.809814 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: 1.79
• LOG S: -3.01
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 5