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

• ChemBase编号: 745078
• 分子式: C20H18FN3O2
• 平均质量: 351.3742232
• 单一同位素质量: 351.13830505
• SMILES: c12c(n[nH]c2CCN(C(=O)c2c(ccc(c2)C)O)C1)c1cc(F)ccc1
• Canonical SMILES: Cc1ccc(c(c1)C(=O)N1CCc2c(C1)c(n[nH]2)c1cccc(c1)F)O
• InChI: InChI=1S/C20H18FN3O2/c1-12-5-6-18(25)15(9-12)20(26)24-8-7-17-16(11-24)19(23-22-17)13-3-2-4-14(21)10-13/h2-6,9-10,25H,7-8,11H2,1H3,(H,22,23)
• InChIKey: QZFNTMXUBBUKHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.526971
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.066233
• LogD (pH = 7.4): 4.0356693
• Log P: 4.066717
• 摩尔折射率: 98.53 cm^3
• 极化性: 37.32208 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: 2.82
• LOG S: -3.59
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 2