5-(ethanesulfonyl)-1-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 538333
• 分子式: C18H23N3O4S
• 平均质量: 377.45792
• 单一同位素质量: 377.14092723
• SMILES: c12c(nn(c1CCN(S(=O)(=O)CC)C2)CCCc1ccccc1)C(=O)O
• Canonical SMILES: CCS(=O)(=O)N1CCc2c(C1)c(nn2CCCc1ccccc1)C(=O)O
• InChI: InChI=1S/C18H23N3O4S/c1-2-26(24,25)20-12-10-16-15(13-20)17(18(22)23)19-21(16)11-6-9-14-7-4-3-5-8-14/h3-5,7-8H,2,6,9-13H2,1H3,(H,22,23)
• InChIKey: GUNDYMQPGDKQTR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.131442
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5361715
• LogD (pH = 7.4): -1.651071
• Log P: 1.8057574
• 摩尔折射率: 110.399 cm^3
• 极化性: 38.276577 Å^3
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.92
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 6