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

• ChemBase编号: 482063
• 分子式: C15H16FN5OS
• 平均质量: 333.3838432
• 单一同位素质量: 333.10595938
• SMILES: n1c([nH]nc1C)SCCNCc1nc2c(c(c1)O)cc(cc2)F
• Canonical SMILES: Fc1ccc2c(c1)c(O)cc(n2)CNCCSc1[nH]nc(n1)C
• InChI: InChI=1S/C15H16FN5OS/c1-9-18-15(21-20-9)23-5-4-17-8-11-7-14(22)12-6-10(16)2-3-13(12)19-11/h2-3,6-7,17H,4-5,8H2,1H3,(H,19,22)(H,18,20,21)
• InChIKey: OVPFVTFHLPVRMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-2-[({2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethyl}amino)methyl]quinolin-4-ol
• IUPAC传统名: 6-fluoro-2-[({2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]ethyl}amino)methyl]quinolin-4-ol
• 别名: 6-fluoro-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: 8.433143
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.52149296
• LogD (pH = 7.4): 2.1709688
• Log P: 2.3573384
• 摩尔折射率: 88.9127 cm^3
• 极化性: 34.605488 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: 2.57
• LOG S: -2.82
• 极化表面积: 86.72 Å^2
• 可自由旋转的化学键: 6