1-methyl-5-(2,3,5,6-tetramethylbenzenesulfonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 761542
• 分子式: C18H23N3O4S
• 平均质量: 377.45792
• 单一同位素质量: 377.14092723
• SMILES: S(=O)(=O)(N1Cc2c(nn(c2CC1)C)C(=O)O)c1c(c(cc(c1C)C)C)C
• Canonical SMILES: OC(=O)c1nn(c2c1CN(CC2)S(=O)(=O)c1c(C)c(C)cc(c1C)C)C
• InChI: InChI=1S/C18H23N3O4S/c1-10-8-11(2)13(4)17(12(10)3)26(24,25)21-7-6-15-14(9-21)16(18(22)23)19-20(15)5/h8H,6-7,9H2,1-5H3,(H,22,23)
• InChIKey: WOVYEYIFXOMPFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-(2,3,5,6-tetramethylbenzenesulfonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 1-methyl-5-(2,3,5,6-tetramethylbenzenesulfonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 1-methyl-5-[(2,3,5,6-tetramethylphenyl)sulfonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1318488
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6656785
• LogD (pH = 7.4): -0.44950342
• Log P: 3.007269
• 摩尔折射率: 111.8718 cm^3
• 极化性: 38.018658 Å^3
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.6
• LOG S: -4.17
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 2