5-{4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carbonyl}-1-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 766029
• 分子式: C19H23N3O3S
• 平均质量: 373.46922
• 单一同位素质量: 373.14601261
• SMILES: c12c(nn(c1CCN(C(=O)c1sc3c(c1)CCCCC3)C2)CC)C(=O)O
• Canonical SMILES: CCn1nc(c2c1CCN(C2)C(=O)c1cc2c(s1)CCCCC2)C(=O)O
• InChI: InChI=1S/C19H23N3O3S/c1-2-22-14-8-9-21(11-13(14)17(20-22)19(24)25)18(23)16-10-12-6-4-3-5-7-15(12)26-16/h10H,2-9,11H2,1H3,(H,24,25)
• InChIKey: AVFGCQLRYQHARK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carbonyl}-1-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 5-{4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carbonyl}-1-ethyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 1-ethyl-5-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thien-2-ylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1322267
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1559347
• LogD (pH = 7.4): 0.040435173
• Log P: 3.4971445
• 摩尔折射率: 112.2873 cm^3
• 极化性: 37.35564 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.85
• LOG S: -4.36
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 3