3-(4-ethylphenyl)-5-[(4-methanesulfonylphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase编号: 859790
• 分子式: C22H25N3O2S
• 平均质量: 395.5178
• 单一同位素质量: 395.16674806
• SMILES: c12c(n[nH]c1CCN(C2)Cc1ccc(S(=O)(=O)C)cc1)c1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)c1n[nH]c2c1CN(CC2)Cc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C22H25N3O2S/c1-3-16-4-8-18(9-5-16)22-20-15-25(13-12-21(20)23-24-22)14-17-6-10-19(11-7-17)28(2,26)27/h4-11H,3,12-15H2,1-2H3,(H,23,24)
• InChIKey: MIOFJSSXQADPSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-ethylphenyl)-5-[(4-methanesulfonylphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 3-(4-ethylphenyl)-5-[(4-methanesulfonylphenyl)methyl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 3-(4-ethylphenyl)-5-[4-(methylsulfonyl)benzyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.423298
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.004806
• LogD (pH = 7.4): 3.4941516
• Log P: 3.5058622
• 摩尔折射率: 114.6082 cm^3
• 极化性: 45.353855 Å^3
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.38
• LOG S: -3.96
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 5