8-fluoro-2-[({5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}amino)methyl]quinolin-4-ol

• ChemBase编号: 644355
• 分子式: C17H18FN5O
• 平均质量: 327.3561232
• 单一同位素质量: 327.14953844
• SMILES: n12c(nnc1CCCC2)CNCc1nc2c(c(c1)O)cccc2F
• Canonical SMILES: Fc1cccc2c1nc(CNCc1nnc3n1CCCC3)cc2O
• InChI: InChI=1S/C17H18FN5O/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/h3-5,8,19H,1-2,6-7,9-10H2,(H,20,24)
• InChIKey: SMZFZLOOLLXWOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-2-[({5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}amino)methyl]quinolin-4-ol
• IUPAC传统名: 8-fluoro-2-[({5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}amino)methyl]quinolin-4-ol
• 别名: 8-fluoro-2-{[(5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)amino]methyl}quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 9.967058
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.90692735
• LogD (pH = 7.4): 1.335762
• Log P: 1.3468881
• 摩尔折射率: 88.8467 cm^3
• 极化性: 34.42018 Å^3
• 极化表面积: 75.86 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: 2.03
• LOG S: -2.31
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 4