2,8-dimethyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]quinoline-4-carboxamide

• ChemBase编号: 439697
• 分子式: C16H17N5OS
• 平均质量: 327.40408
• 单一同位素质量: 327.11538119
• SMILES: n1c([nH]nc1)SCCNC(=O)c1c2c(nc(c1)C)c(ccc2)C
• Canonical SMILES: Cc1cc(C(=O)NCCSc2ncn[nH]2)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C16H17N5OS/c1-10-4-3-5-12-13(8-11(2)20-14(10)12)15(22)17-6-7-23-16-18-9-19-21-16/h3-5,8-9H,6-7H2,1-2H3,(H,17,22)(H,18,19,21)
• InChIKey: XTQZXYPJDNUGOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,8-dimethyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]quinoline-4-carboxamide
• IUPAC传统名: 2,8-dimethyl-N-[2-(2H-1,2,4-triazol-3-ylsulfanyl)ethyl]quinoline-4-carboxamide
• 别名: 2,8-dimethyl-N-[2-(1H-1,2,4-triazol-5-ylthio)ethyl]quinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 7.4075656
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3126898
• LogD (pH = 7.4): 2.0351434
• Log P: 2.3221753
• 摩尔折射率: 92.973 cm^3
• 极化性: 35.57725 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: 3.13
• LOG S: -4.26
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 5