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

• ChemBase编号: 344427
• 分子式: C19H24F3N5O3
• 平均质量: 427.4207696
• 单一同位素质量: 427.18312431
• SMILES: c12c(nn(c1CCN(C2)C(=O)Cn1nc(cc1C)C)CCC(F)(F)F)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)Cn1nc(cc1C)C)CCC(F)(F)F
• InChI: InChI=1S/C19H24F3N5O3/c1-4-30-18(29)17-14-10-25(16(28)11-27-13(3)9-12(2)23-27)7-5-15(14)26(24-17)8-6-19(20,21)22/h9H,4-8,10-11H2,1-3H3
• InChIKey: NDCQOXSHIWMAAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-[2-(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-1-(3,3,3-trifluoropropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-1-(3,3,3-trifluoropropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-[(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0488195
• LogD (pH = 7.4): 1.0513052
• Log P: 1.0513369
• 摩尔折射率: 125.5201 cm^3
• 极化性: 37.935753 Å^3
• 极化表面积: 82.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.15
• LOG S: -5.94
• 极化表面积: 82.25 Å^2
• 可自由旋转的化学键: 5