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

• ChemBase编号: 349930
• 分子式: C21H23N3O2S
• 平均质量: 381.49122
• 单一同位素质量: 381.15109799
• SMILES: c12c(n[nH]c1CCN(S(=O)(=O)CC)C2)C(c1ccccc1)c1ccccc1
• Canonical SMILES: CCS(=O)(=O)N1CCc2c(C1)c(n[nH]2)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C21H23N3O2S/c1-2-27(25,26)24-14-13-19-18(15-24)21(23-22-19)20(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,20H,2,13-15H2,1H3,(H,22,23)
• InChIKey: BHTOXQPUIPWJJE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.046146
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8233142
• LogD (pH = 7.4): 2.8234437
• Log P: 2.8234453
• 摩尔折射率: 108.3131 cm^3
• 极化性: 41.858967 Å^3
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.83
• LOG S: -5.39
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 3