3-(3,4-difluorophenyl)-5-(3-fluoro-4-methoxybenzoyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase编号: 536135
• 分子式: C20H16F3N3O2
• 平均质量: 387.3551496
• 单一同位素质量: 387.11946143
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)c1cc(c(cc1)OC)F)c1cc(c(cc1)F)F
• Canonical SMILES: COc1ccc(cc1F)C(=O)N1CCc2c(C1)c(n[nH]2)c1ccc(c(c1)F)F
• InChI: InChI=1S/C20H16F3N3O2/c1-28-18-5-3-12(9-16(18)23)20(27)26-7-6-17-13(10-26)19(25-24-17)11-2-4-14(21)15(22)8-11/h2-5,8-9H,6-7,10H2,1H3,(H,24,25)
• InChIKey: BNAMBFOYTYMMMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-difluorophenyl)-5-(3-fluoro-4-methoxybenzoyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 3-(3,4-difluorophenyl)-5-(3-fluoro-4-methoxybenzoyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 3-(3,4-difluorophenyl)-5-(3-fluoro-4-methoxybenzoyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.038184
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3345084
• LogD (pH = 7.4): 3.3345926
• Log P: 3.3345938
• 摩尔折射率: 98.4039 cm^3
• 极化性: 36.8876 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.53
• LOG S: -5.24
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 2