3-[2-(methylsulfanyl)ethyl]-5-phenylmethanesulfonyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase编号: 562255
• 分子式: C16H21N3O2S2
• 平均质量: 351.48684
• 单一同位素质量: 351.10751893
• SMILES: S(=O)(=O)(N1Cc2c([nH]nc2CCSC)CC1)Cc1ccccc1
• Canonical SMILES: CSCCc1n[nH]c2c1CN(CC2)S(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C16H21N3O2S2/c1-22-10-8-16-14-11-19(9-7-15(14)17-18-16)23(20,21)12-13-5-3-2-4-6-13/h2-6H,7-12H2,1H3,(H,17,18)
• InChIKey: MEFQPRZKJLHECS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(methylsulfanyl)ethyl]-5-phenylmethanesulfonyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 3-[2-(methylsulfanyl)ethyl]-5-phenylmethanesulfonyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 5-(benzylsulfonyl)-3-[2-(methylthio)ethyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.38651
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7376448
• LogD (pH = 7.4): 1.7381176
• Log P: 1.7381237
• 摩尔折射率: 95.8669 cm^3
• 极化性: 37.181595 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: 3
• 质子供体: 1
• Log P: 1.42
• LOG S: -2.98
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 5