3-[5-(ethanesulfonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]-2-methyl-6-(trifluoromethyl)pyridine

• ChemBase编号: 627368
• 分子式: C15H17F3N4O2S
• 平均质量: 374.3812896
• 单一同位素质量: 374.10243146
• SMILES: c12c(n[nH]c1CCN(S(=O)(=O)CC)C2)c1c(nc(C(F)(F)F)cc1)C
• Canonical SMILES: CCS(=O)(=O)N1CCc2c(C1)c(n[nH]2)c1ccc(nc1C)C(F)(F)F
• InChI: InChI=1S/C15H17F3N4O2S/c1-3-25(23,24)22-7-6-12-11(8-22)14(21-20-12)10-4-5-13(15(16,17)18)19-9(10)2/h4-5H,3,6-8H2,1-2H3,(H,20,21)
• InChIKey: SDWVADCVVBSIII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(ethanesulfonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]-2-methyl-6-(trifluoromethyl)pyridine
• IUPAC传统名: 3-[5-(ethanesulfonyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]-2-methyl-6-(trifluoromethyl)pyridine
• 别名: 5-(ethylsulfonyl)-3-[2-methyl-6-(trifluoromethyl)pyridin-3-yl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.977296
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3913335
• LogD (pH = 7.4): 1.3914161
• Log P: 1.3914173
• 摩尔折射率: 87.1307 cm^3
• 极化性: 33.882187 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.56
• LOG S: -3.26
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 2