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

• ChemBase编号: 858265
• 分子式: C15H16FN5O
• 平均质量: 301.3188432
• 单一同位素质量: 301.13388838
• SMILES: n1c(n[nH]c1C)C(NCc1nc2c(c(c1)O)cccc2F)C
• Canonical SMILES: CC(c1n[nH]c(n1)C)NCc1cc(O)c2c(n1)c(F)ccc2
• InChI: InChI=1S/C15H16FN5O/c1-8(15-18-9(2)20-21-15)17-7-10-6-13(22)11-4-3-5-12(16)14(11)19-10/h3-6,8,17H,7H2,1-2H3,(H,19,22)(H,18,20,21)
• InChIKey: XZVODSMKQBJFNN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.98181
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.0155897
• LogD (pH = 7.4): 2.2556639
• Log P: 2.2711635
• 摩尔折射率: 80.8218 cm^3
• 极化性: 31.536732 Å^3
• 极化表面积: 86.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.82
• LOG S: -1.94
• 极化表面积: 86.72 Å^2
• 可自由旋转的化学键: 4