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

• ChemBase编号: 856827
• 分子式: C18H22FN5O
• 平均质量: 343.3985832
• 单一同位素质量: 343.18083857
• SMILES: c1(ncnn1C)C(NCc1nc2c(c(c1)O)cccc2F)CC(C)C
• Canonical SMILES: CC(CC(c1ncnn1C)NCc1cc(O)c2c(n1)c(F)ccc2)C
• InChI: InChI=1S/C18H22FN5O/c1-11(2)7-15(18-21-10-22-24(18)3)20-9-12-8-16(25)13-5-4-6-14(19)17(13)23-12/h4-6,8,10-11,15,20H,7,9H2,1-3H3,(H,23,25)
• InChIKey: UTUUVDSEEMHMGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.9676075
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.337999
• LogD (pH = 7.4): 2.9519503
• Log P: 2.971712
• 摩尔折射率: 105.087 cm^3
• 极化性: 37.052742 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: 3.09
• LOG S: -3.33
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 6