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

• ChemBase编号: 629451
• 分子式: C20H17N5S
• 平均质量: 359.44748
• 单一同位素质量: 359.12046657
• SMILES: n1(nc(nc1CSc1ccncc1)C1CC1)c1c2ncccc2ccc1
• Canonical SMILES: n1ccc(cc1)SCc1nc(nn1c1cccc2c1nccc2)C1CC1
• InChI: InChI=1S/C20H17N5S/c1-3-14-4-2-10-22-19(14)17(5-1)25-18(23-20(24-25)15-6-7-15)13-26-16-8-11-21-12-9-16/h1-5,8-12,15H,6-7,13H2
• InChIKey: GUUGTVSDRNCNRD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 3.16
• LOG S: -4.52
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0

JChem

• 摩尔折射率: 104.2279 cm^3
• 极化性: 41.477936 Å^3
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5697422
• LogD (pH = 7.4): 3.6764197
• Log P: 3.6780024