6-fluoro-2-({[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]amino}methyl)quinolin-4-ol

• ChemBase编号: 444783
• 分子式: C14H14FN5OS
• 平均质量: 319.3572632
• 单一同位素质量: 319.09030931
• SMILES: n1[nH]c(cn1)SCCNCc1nc2c(c(c1)O)cc(cc2)F
• Canonical SMILES: Fc1ccc2c(c1)c(O)cc(n2)CNCCSc1cnn[nH]1
• InChI: InChI=1S/C14H14FN5OS/c15-9-1-2-12-11(5-9)13(21)6-10(18-12)7-16-3-4-22-14-8-17-20-19-14/h1-2,5-6,8,16H,3-4,7H2,(H,18,21)(H,17,19,20)
• InChIKey: PPOSOJNNHGJJNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-2-({[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]amino}methyl)quinolin-4-ol
• IUPAC传统名: 6-fluoro-2-({[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]amino}methyl)quinolin-4-ol
• 别名: 6-fluoro-2-({[2-(1H-1,2,3-triazol-5-ylthio)ethyl]amino}methyl)quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 7.2234416
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.44406146
• LogD (pH = 7.4): 0.97304636
• Log P: 0.9510934
• 摩尔折射率: 83.2512 cm^3
• 极化性: 32.839718 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: 2.39
• LOG S: -2.56
• 极化表面积: 86.72 Å^2
• 可自由旋转的化学键: 6