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

• ChemBase编号: 817046
• 分子式: C23H23N3O3
• 平均质量: 389.44702
• 单一同位素质量: 389.17394161
• SMILES: c12c(nn(c1CCN(C(=O)C(c1ccccc1)c1ccccc1)C2)CC)C(=O)O
• Canonical SMILES: CCn1nc(c2c1CCN(C2)C(=O)C(c1ccccc1)c1ccccc1)C(=O)O
• InChI: InChI=1S/C23H23N3O3/c1-2-26-19-13-14-25(15-18(19)21(24-26)23(28)29)22(27)20(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,20H,2,13-15H2,1H3,(H,28,29)
• InChIKey: ZCCMBUSHPXIARB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1322331
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8707554
• LogD (pH = 7.4): -0.24475141
• Log P: 3.2119565
• 摩尔折射率: 122.097 cm^3
• 极化性: 41.943752 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.58
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5