8-fluoro-2-[({[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}amino)methyl]quinolin-4-ol

• ChemBase编号: 564923
• 分子式: C17H14FN5O
• 平均质量: 323.3243632
• 单一同位素质量: 323.11823831
• SMILES: n12c(nnc1cccc2)CNCc1nc2c(c(c1)O)cccc2F
• Canonical SMILES: Oc1cc(CNCc2nnc3n2cccc3)nc2c1cccc2F
• InChI: InChI=1S/C17H14FN5O/c18-13-5-3-4-12-14(24)8-11(20-17(12)13)9-19-10-16-22-21-15-6-1-2-7-23(15)16/h1-8,19H,9-10H2,(H,20,24)
• InChIKey: MYQHECUAEUWMGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-2-[({[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}amino)methyl]quinolin-4-ol
• IUPAC传统名: 8-fluoro-2-[({[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}amino)methyl]quinolin-4-ol
• 别名: 8-fluoro-2-{[([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)amino]methyl}quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 9.967521
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.63185126
• LogD (pH = 7.4): 1.2152905
• Log P: 1.2333493
• 摩尔折射率: 88.9366 cm^3
• 极化性: 34.07817 Å^3
• 极化表面积: 75.34 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: 2
• Log P: 2.88
• LOG S: -4.12
• 极化表面积: 75.34 Å^2
• 可自由旋转的化学键: 4