1-methyl-5-[4-(1H-pyrazol-1-yl)benzenesulfonyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 749820
• 分子式: C17H17N5O4S
• 平均质量: 387.41298
• 单一同位素质量: 387.10012505
• SMILES: c12c(nn(c1CCN(S(=O)(=O)c1ccc(n3nccc3)cc1)C2)C)C(=O)O
• Canonical SMILES: OC(=O)c1nn(c2c1CN(CC2)S(=O)(=O)c1ccc(cc1)n1cccn1)C
• InChI: InChI=1S/C17H17N5O4S/c1-20-15-7-10-21(11-14(15)16(19-20)17(23)24)27(25,26)13-5-3-12(4-6-13)22-9-2-8-18-22/h2-6,8-9H,7,10-11H2,1H3,(H,23,24)
• InChIKey: PDZPIRZRYYGDJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-[4-(1H-pyrazol-1-yl)benzenesulfonyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 1-methyl-5-[4-(pyrazol-1-yl)benzenesulfonyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 1-methyl-5-{[4-(1H-pyrazol-1-yl)phenyl]sulfonyl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.144996
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3022329
• LogD (pH = 7.4): -2.4173691
• Log P: 0.85631686
• 摩尔折射率: 110.0687 cm^3
• 极化性: 38.05409 Å^3
• 极化表面积: 110.32 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: 6
• 质子供体: 1
• Log P: 0.66
• LOG S: -2.59
• 极化表面积: 110.32 Å^2
• 可自由旋转的化学键: 3