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

• ChemBase编号: 586233
• 分子式: C21H21N3O4
• 平均质量: 379.40914
• 单一同位素质量: 379.15320617
• SMILES: c12c(nn(c1CCN(C(=O)c1oc(cc1)c1ccc(cc1)C)C2)CC)C(=O)O
• Canonical SMILES: CCn1nc(c2c1CCN(C2)C(=O)c1ccc(o1)c1ccc(cc1)C)C(=O)O
• InChI: InChI=1S/C21H21N3O4/c1-3-24-16-10-11-23(12-15(16)19(22-24)21(26)27)20(25)18-9-8-17(28-18)14-6-4-13(2)5-7-14/h4-9H,3,10-12H2,1-2H3,(H,26,27)
• InChIKey: WHPZVPYGWLRALI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1318088
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.35468674
• LogD (pH = 7.4): -0.760814
• Log P: 2.6958952
• 摩尔折射率: 115.8219 cm^3
• 极化性: 39.891884 Å^3
• 极化表面积: 88.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.62
• LOG S: -4.2
• 极化表面积: 88.57 Å^2
• 可自由旋转的化学键: 4