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

• ChemBase编号: 647524
• 分子式: C16H18FN5O
• 平均质量: 315.3454232
• 单一同位素质量: 315.14953844
• SMILES: n1(c(nnc1)CCNCc1nc2c(c(c1)O)cccc2F)CC
• Canonical SMILES: CCn1cnnc1CCNCc1cc(O)c2c(n1)c(F)ccc2
• InChI: InChI=1S/C16H18FN5O/c1-2-22-10-19-21-15(22)6-7-18-9-11-8-14(23)12-4-3-5-13(17)16(12)20-11/h3-5,8,10,18H,2,6-7,9H2,1H3,(H,20,23)
• InChIKey: QQGVCUXUDJQRGW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.065921
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2456589
• LogD (pH = 7.4): 0.46676162
• Log P: 1.1460725
• 摩尔折射率: 86.3577 cm^3
• 极化性: 33.307274 Å^3
• 极化表面积: 75.86 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: 2
• Log P: 1.96
• LOG S: -2.17
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 6