2-{[3-(2-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-3-methoxyphenol

• ChemBase编号: 655903
• 分子式: C20H20FN3O2
• 平均质量: 353.3901032
• 单一同位素质量: 353.15395512
• SMILES: c12c(n[nH]c1CCN(C2)Cc1c(O)cccc1OC)c1c(F)cccc1
• Canonical SMILES: COc1cccc(c1CN1CCc2c(C1)c(n[nH]2)c1ccccc1F)O
• InChI: InChI=1S/C20H20FN3O2/c1-26-19-8-4-7-18(25)15(19)12-24-10-9-17-14(11-24)20(23-22-17)13-5-2-3-6-16(13)21/h2-8,25H,9-12H2,1H3,(H,22,23)
• InChIKey: QGBUXJIFJLPFCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(2-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-3-methoxyphenol
• IUPAC传统名: 2-{[3-(2-fluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-3-methoxyphenol
• 别名: 2-{[3-(2-fluorophenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-3-methoxyphenol

理论计算性质

JChem

• Acid pKa: 8.81788
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1004026
• LogD (pH = 7.4): 2.7932487
• Log P: 3.0557349
• 摩尔折射率: 99.6229 cm^3
• 极化性: 38.531887 Å^3
• 极化表面积: 61.38 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: 4
• 质子供体: 2
• Log P: 3.31
• LOG S: -3.02
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 4