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

• ChemBase编号: 518545
• 分子式: C19H21N3O5
• 平均质量: 371.38714
• 单一同位素质量: 371.14812079
• SMILES: c12c(nn(c1CCN(C2)C(=O)CCc1cc2c(OCO2)cc1)CC)C(=O)O
• Canonical SMILES: CCn1nc(c2c1CCN(C2)C(=O)CCc1ccc2c(c1)OCO2)C(=O)O
• InChI: InChI=1S/C19H21N3O5/c1-2-22-14-7-8-21(10-13(14)18(20-22)19(24)25)17(23)6-4-12-3-5-15-16(9-12)27-11-26-15/h3,5,9H,2,4,6-8,10-11H2,1H3,(H,24,25)
• InChIKey: BUMARYOIUZYYBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(2H-1,3-benzodioxol-5-yl)propanoyl]-1-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 5-[3-(2H-1,3-benzodioxol-5-yl)propanoyl]-1-ethyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 5-[3-(1,3-benzodioxol-5-yl)propanoyl]-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: 3.1318314
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.7382308
• LogD (pH = 7.4): -1.8537395
• Log P: 1.6029683
• 摩尔折射率: 107.7954 cm^3
• 极化性: 36.7472 Å^3
• 极化表面积: 93.89 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: 6
• 质子供体: 1
• Log P: 1.66
• LOG S: -3.33
• 极化表面积: 93.89 Å^2
• 可自由旋转的化学键: 5