5-(2,4-difluoro-3-methoxybenzoyl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 567004
• 分子式: C16H15F2N3O4
• 平均质量: 351.3048064
• 单一同位素质量: 351.10306242
• SMILES: c12c(nn(c1CCN(C(=O)c1c(c(c(cc1)F)OC)F)C2)C)C(=O)O
• Canonical SMILES: COc1c(F)ccc(c1F)C(=O)N1CCc2c(C1)c(nn2C)C(=O)O
• InChI: InChI=1S/C16H15F2N3O4/c1-20-11-5-6-21(7-9(11)13(19-20)16(23)24)15(22)8-3-4-10(17)14(25-2)12(8)18/h3-4H,5-7H2,1-2H3,(H,23,24)
• InChIKey: NIRBTEAVHKDXIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,4-difluoro-3-methoxybenzoyl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 5-(2,4-difluoro-3-methoxybenzoyl)-1-methyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 5-(2,4-difluoro-3-methoxybenzoyl)-1-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.13262
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.014956
• LogD (pH = 7.4): -2.1307294
• Log P: 1.3259255
• 摩尔折射率: 95.5235 cm^3
• 极化性: 30.626572 Å^3
• 极化表面积: 84.66 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: 5
• 质子供体: 1
• Log P: 0.1
• LOG S: -3.16
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 3