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

• ChemBase编号: 755512
• 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(c(ccc2)C)O)C1)c1cc(c(cc1)F)F
• Canonical SMILES: O=C(c1cccc(c1O)C)N1CCc2c(C1)c(n[nH]2)c1ccc(c(c1)F)F
• InChI: InChI=1S/C20H17F2N3O2/c1-11-3-2-4-13(19(11)26)20(27)25-8-7-17-14(10-25)18(24-23-17)12-5-6-15(21)16(22)9-12/h2-6,9,26H,7-8,10H2,1H3,(H,23,24)
• InChIKey: VWHJCKBZAHPDRS-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]-6-methylphenol
• IUPAC传统名: 2-[3-(3,4-difluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-6-methylphenol
• 别名: 2-{[3-(3,4-difluorophenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]carbonyl}-6-methylphenol

理论计算性质

JChem

• Acid pKa: 8.547734
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.2089477
• LogD (pH = 7.4): 4.179771
• Log P: 4.2094193
• 摩尔折射率: 98.7464 cm^3
• 极化性: 37.012268 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