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

• ChemBase编号: 550866
• 分子式: C15H16ClN5OS
• 平均质量: 349.83844
• 单一同位素质量: 349.07640884
• SMILES: n1c([nH]nc1C)SCCNCc1nc2c(c(c1)O)cccc2Cl
• Canonical SMILES: Cc1n[nH]c(n1)SCCNCc1cc(O)c2c(n1)c(Cl)ccc2
• InChI: InChI=1S/C15H16ClN5OS/c1-9-18-15(21-20-9)23-6-5-17-8-10-7-13(22)11-3-2-4-12(16)14(11)19-10/h2-4,7,17H,5-6,8H2,1H3,(H,19,22)(H,18,20,21)
• InChIKey: YZGYEHDMDNCHLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-chloro-2-[({2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethyl}amino)methyl]quinolin-4-ol
• IUPAC传统名: 8-chloro-2-[({2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]ethyl}amino)methyl]quinolin-4-ol
• 别名: 8-chloro-2-[({2-[(3-methyl-1H-1,2,4-triazol-5-yl)thio]ethyl}amino)methyl]quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 8.429242
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.95244575
• LogD (pH = 7.4): 2.5969841
• Log P: 2.7772903
• 摩尔折射率: 93.5011 cm^3
• 极化性: 36.835556 Å^3
• 极化表面积: 86.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.84
• LOG S: -3.17
• 极化表面积: 86.72 Å^2
• 可自由旋转的化学键: 6