ethyl 5-[3-(2H-1,3-benzodioxol-5-yl)propanoyl]-1-(3,3,3-trifluoropropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 313527
• 分子式: C22H24F3N3O5
• 平均质量: 467.4382696
• 单一同位素质量: 467.16680554
• SMILES: c12c(nn(c1CCN(C2)C(=O)CCc1cc2c(OCO2)cc1)CCC(F)(F)F)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)CCc1ccc2c(c1)OCO2)CCC(F)(F)F
• InChI: InChI=1S/C22H24F3N3O5/c1-2-31-21(30)20-15-12-27(9-7-16(15)28(26-20)10-8-22(23,24)25)19(29)6-4-14-3-5-17-18(11-14)33-13-32-17/h3,5,11H,2,4,6-10,12-13H2,1H3
• InChIKey: QKMOYGFSHTYJSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-[3-(2H-1,3-benzodioxol-5-yl)propanoyl]-1-(3,3,3-trifluoropropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-[3-(2H-1,3-benzodioxol-5-yl)propanoyl]-1-(3,3,3-trifluoropropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-[3-(1,3-benzodioxol-5-yl)propanoyl]-1-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5805888
• LogD (pH = 7.4): 2.5805888
• Log P: 2.5805888
• 摩尔折射率: 122.4664 cm^3
• 极化性: 41.888012 Å^3
• 极化表面积: 82.89 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.55
• LOG S: -5.39
• 极化表面积: 82.89 Å^2
• 可自由旋转的化学键: 6