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

• ChemBase编号: 728694
• 分子式: C20H17F2N3O2
• 平均质量: 369.3646864
• 单一同位素质量: 369.12888324
• SMILES: c12c(n[nH]c1CCN(C2)Cc1c(C(=O)O)cccc1)c1cc(c(cc1)F)F
• Canonical SMILES: OC(=O)c1ccccc1CN1CCc2c(C1)c(n[nH]2)c1ccc(c(c1)F)F
• InChI: InChI=1S/C20H17F2N3O2/c21-16-6-5-12(9-17(16)22)19-15-11-25(8-7-18(15)23-24-19)10-13-3-1-2-4-14(13)20(26)27/h1-6,9H,7-8,10-11H2,(H,23,24)(H,26,27)
• InChIKey: ZZJYPYINEZNXNW-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]pyridin-5-yl]methyl}benzoic acid
• IUPAC传统名: 2-{[3-(3,4-difluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}benzoic acid
• 别名: 2-{[3-(3,4-difluorophenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.732085
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.94729084
• LogD (pH = 7.4): 0.77807903
• Log P: 0.945084
• 摩尔折射率: 98.6514 cm^3
• 极化性: 37.40585 Å^3
• 极化表面积: 69.22 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: 3.05
• LOG S: -4.5
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 4