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

• ChemBase编号: 792111
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: c12c(nn(c1CCN(C2)C(=O)Cn1c(ncc1)c1ccccc1)CC)C(=O)O
• Canonical SMILES: CCn1nc(c2c1CCN(C2)C(=O)Cn1ccnc1c1ccccc1)C(=O)O
• InChI: InChI=1S/C20H21N5O3/c1-2-25-16-8-10-23(12-15(16)18(22-25)20(27)28)17(26)13-24-11-9-21-19(24)14-6-4-3-5-7-14/h3-7,9,11H,2,8,10,12-13H2,1H3,(H,27,28)
• InChIKey: IZOAXLDAXSLGAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1317465
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.11250138
• LogD (pH = 7.4): -1.0765003
• Log P: 0.18094501
• 摩尔折射率: 125.1576 cm^3
• 极化性: 39.451653 Å^3
• 极化表面积: 93.25 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: 5
• 质子供体: 1
• Log P: 1.05
• LOG S: -2.86
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 5