5-[(4-methanesulfonylphenyl)methyl]-3-(2-phenylethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase编号: 560618
• 分子式: C22H25N3O2S
• 平均质量: 395.5178
• 单一同位素质量: 395.16674806
• SMILES: c12c([nH]nc1CCc1ccccc1)CCN(C2)Cc1ccc(S(=O)(=O)C)cc1
• Canonical SMILES: CS(=O)(=O)c1ccc(cc1)CN1CCc2c(C1)c(n[nH]2)CCc1ccccc1
• InChI: InChI=1S/C22H25N3O2S/c1-28(26,27)19-10-7-18(8-11-19)15-25-14-13-22-20(16-25)21(23-24-22)12-9-17-5-3-2-4-6-17/h2-8,10-11H,9,12-16H2,1H3,(H,23,24)
• InChIKey: BDFCQMRLTDXFBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-methanesulfonylphenyl)methyl]-3-(2-phenylethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 5-[(4-methanesulfonylphenyl)methyl]-3-(2-phenylethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 5-[4-(methylsulfonyl)benzyl]-3-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.776263
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6859415
• LogD (pH = 7.4): 2.92108
• Log P: 2.925075
• 摩尔折射率: 114.1162 cm^3
• 极化性: 43.904713 Å^3
• 极化表面积: 66.06 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: 4
• 质子供体: 1
• Log P: 2.47
• LOG S: -3.19
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 6