2-[3-(3,4-difluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-methylphenol

• ChemBase编号: 432038
• 分子式: C20H17F2N3O2
• 平均质量: 369.3646864
• 单一同位素质量: 369.12888324
• SMILES: c12c(n[nH]c2CCN(C(=O)c2c(cc(cc2)C)O)C1)c1cc(c(cc1)F)F
• Canonical SMILES: Cc1ccc(c(c1)O)C(=O)N1CCc2c(C1)c(n[nH]2)c1ccc(c(c1)F)F
• InChI: InChI=1S/C20H17F2N3O2/c1-11-2-4-13(18(26)8-11)20(27)25-7-6-17-14(10-25)19(24-23-17)12-3-5-15(21)16(22)9-12/h2-5,8-9,26H,6-7,10H2,1H3,(H,23,24)
• InChIKey: JUQIHUVOCYLYLO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.274247
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.208609
• LogD (pH = 7.4): 4.1553745
• Log P: 4.2094193
• 摩尔折射率: 98.7464 cm^3
• 极化性: 37.011417 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.66
• LOG S: -3.58
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 2