8-{3-methyl-5-[(pyrimidin-2-ylsulfanyl)methyl]-1H-1,2,4-triazol-1-yl}quinoline

• ChemBase编号: 780868
• 分子式: C17H14N6S
• 平均质量: 334.39826
• 单一同位素质量: 334.10006548
• SMILES: n1(c(nc(n1)C)CSc1ncccn1)c1c2ncccc2ccc1
• Canonical SMILES: Cc1nc(n(n1)c1cccc2c1nccc2)CSc1ncccn1
• InChI: InChI=1S/C17H14N6S/c1-12-21-15(11-24-17-19-9-4-10-20-17)23(22-12)14-7-2-5-13-6-3-8-18-16(13)14/h2-10H,11H2,1H3
• InChIKey: HJTWGQDDKLXGEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{3-methyl-5-[(pyrimidin-2-ylsulfanyl)methyl]-1H-1,2,4-triazol-1-yl}quinoline
• IUPAC传统名: 8-{3-methyl-5-[(pyrimidin-2-ylsulfanyl)methyl]-1,2,4-triazol-1-yl}quinoline
• 别名: 8-{3-methyl-5-[(pyrimidin-2-ylthio)methyl]-1H-1,2,4-triazol-1-yl}quinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8476393
• LogD (pH = 7.4): 2.8499737
• Log P: 2.8500037
• 摩尔折射率: 95.5959 cm^3
• 极化性: 37.64243 Å^3
• 极化表面积: 69.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.23
• LOG S: -3.54
• 极化表面积: 69.38 Å^2
• 可自由旋转的化学键: 4