2-(1-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-1H-1,2,3-triazol-4-yl)quinolin-4-ol

• ChemBase编号: 582576
• 分子式: C15H14N8OS
• 平均质量: 354.38966
• 单一同位素质量: 354.10112811
• SMILES: c1(nnn(c1)CCSc1n(nnn1)C)c1nc2c(c(c1)O)cccc2
• Canonical SMILES: Cn1nnnc1SCCn1nnc(c1)c1cc(O)c2c(n1)cccc2
• InChI: InChI=1S/C15H14N8OS/c1-22-15(18-19-21-22)25-7-6-23-9-13(17-20-23)12-8-14(24)10-4-2-3-5-11(10)16-12/h2-5,8-9H,6-7H2,1H3,(H,16,24)
• InChIKey: ZYPAHLIFDARRKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.256016
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.5272057
• LogD (pH = 7.4): 2.5266201
• Log P: 2.5272138
• 摩尔折射率: 117.6138 cm^3
• 极化性: 37.53817 Å^3
• 极化表面积: 107.43 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: 7
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.48
• 极化表面积: 107.43 Å^2
• 可自由旋转的化学键: 5