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

• ChemBase编号: 347864
• 分子式: C15H16FN5O
• 平均质量: 301.3188432
• 单一同位素质量: 301.13388838
• SMILES: n1c(n(nc1)C)CCNCc1nc2c(c(c1)O)cc(cc2)F
• Canonical SMILES: Fc1ccc2c(c1)c(O)cc(n2)CNCCc1ncnn1C
• InChI: InChI=1S/C15H16FN5O/c1-21-15(18-9-19-21)4-5-17-8-11-7-14(22)12-6-10(16)2-3-13(12)20-11/h2-3,6-7,9,17H,4-5,8H2,1H3,(H,20,22)
• InChIKey: SDNTWVZMQNDSRH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.052137
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0275868
• LogD (pH = 7.4): 0.68507814
• Log P: 1.3858505
• 摩尔折射率: 91.6189 cm^3
• 极化性: 31.453178 Å^3
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.4
• LOG S: -1.58
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 5