2-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]methyl}-8-fluoroquinolin-4-ol

• ChemBase编号: 695260
• 分子式: C18H19FN4O
• 平均质量: 326.3680632
• 单一同位素质量: 326.15428947
• SMILES: n1(C2CN(C2)Cc2nc3c(c(c2)O)cccc3F)nc(cc1C)C
• Canonical SMILES: Cc1nn(c(c1)C)C1CN(C1)Cc1cc(O)c2c(n1)c(F)ccc2
• InChI: InChI=1S/C18H19FN4O/c1-11-6-12(2)23(21-11)14-9-22(10-14)8-13-7-17(24)15-4-3-5-16(19)18(15)20-13/h3-7,14H,8-10H2,1-2H3,(H,20,24)
• InChIKey: LPTWLDGDZNGGOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]methyl}-8-fluoroquinolin-4-ol
• IUPAC传统名: 2-{[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]methyl}-8-fluoroquinolin-4-ol
• 别名: 2-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]methyl}-8-fluoroquinolin-4-ol

理论计算性质

JChem

• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 9.965806
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.30609
• LogD (pH = 7.4): 2.4383934
• Log P: 2.4416604
• 摩尔折射率: 100.6319 cm^3
• 极化性: 35.205997 Å^3

Provided by Chembridge

• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 2.78
• LOG S: -2.95