5-(2,2-difluorocyclopropanecarbonyl)-1-[2-(4-methoxyphenyl)ethyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 356992
• 分子式: C20H21F2N3O4
• 平均质量: 405.3952464
• 单一同位素质量: 405.15001261
• SMILES: c12c(nn(c1CCN(C(=O)C1C(C1)(F)F)C2)CCc1ccc(cc1)OC)C(=O)O
• Canonical SMILES: COc1ccc(cc1)CCn1nc(c2c1CCN(C2)C(=O)C1CC1(F)F)C(=O)O
• InChI: InChI=1S/C20H21F2N3O4/c1-29-13-4-2-12(3-5-13)6-9-25-16-7-8-24(18(26)15-10-20(15,21)22)11-14(16)17(23-25)19(27)28/h2-5,15H,6-11H2,1H3,(H,27,28)
• InChIKey: ZZMWPTHSDGTSLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,2-difluorocyclopropanecarbonyl)-1-[2-(4-methoxyphenyl)ethyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 5-(2,2-difluorocyclopropanecarbonyl)-1-[2-(4-methoxyphenyl)ethyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 5-[(2,2-difluorocyclopropyl)carbonyl]-1-[2-(4-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1321814
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.4904993
• LogD (pH = 7.4): -1.6059723
• Log P: 1.8507428
• 摩尔折射率: 111.5184 cm^3
• 极化性: 37.36687 Å^3
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.79
• LOG S: -2.83
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 6