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

• ChemBase编号: 824723
• 分子式: C19H18N6S
• 平均质量: 362.45142
• 单一同位素质量: 362.13136561
• SMILES: n1(nc(nc1CSc1ncccn1)C(C)C)c1c2ncccc2ccc1
• Canonical SMILES: CC(c1nc(n(n1)c1cccc2c1nccc2)CSc1ncccn1)C
• InChI: InChI=1S/C19H18N6S/c1-13(2)18-23-16(12-26-19-21-10-5-11-22-19)25(24-18)15-8-3-6-14-7-4-9-20-17(14)15/h3-11,13H,12H2,1-2H3
• InChIKey: WBSYEEKBDHTLEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[3-(propan-2-yl)-5-[(pyrimidin-2-ylsulfanyl)methyl]-1H-1,2,4-triazol-1-yl]quinoline
• IUPAC传统名: 8-{3-isopropyl-5-[(pyrimidin-2-ylsulfanyl)methyl]-1,2,4-triazol-1-yl}quinoline
• 别名: 8-{3-isopropyl-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): 4.03328
• LogD (pH = 7.4): 4.0356054
• Log P: 4.035635
• 摩尔折射率: 104.7973 cm^3
• 极化性: 41.33251 Å^3
• 极化表面积: 69.38 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: 5
• 质子供体: 0
• Log P: 3.15
• LOG S: -4.54
• 极化表面积: 69.38 Å^2
• 可自由旋转的化学键: 5