ethyl 5-[5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carbonyl]-1-(3,3,3-trifluoropropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 482891
• 分子式: C23H26F3N5O4
• 平均质量: 493.4788496
• 单一同位素质量: 493.193689
• SMILES: c12c(nn(c1CCN(C(=O)C1CN(C(=O)C1)Cc1cnccc1)C2)CCC(F)(F)F)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)C1CC(=O)N(C1)Cc1cccnc1)CCC(F)(F)F
• InChI: InChI=1S/C23H26F3N5O4/c1-2-35-22(34)20-17-14-29(8-5-18(17)31(28-20)9-6-23(24,25)26)21(33)16-10-19(32)30(13-16)12-15-4-3-7-27-11-15/h3-4,7,11,16H,2,5-6,8-10,12-14H2,1H3
• InChIKey: GXRIBPYIPKANQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-[5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carbonyl]-1-(3,3,3-trifluoropropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-[5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carbonyl]-1-(3,3,3-trifluoropropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-{[5-oxo-1-(3-pyridinylmethyl)-3-pyrrolidinyl]carbonyl}-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): 0.3553085
• LogD (pH = 7.4): 0.42713013
• Log P: 0.42814705
• 摩尔折射率: 130.4291 cm^3
• 极化性: 44.529133 Å^3
• 极化表面积: 97.63 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: 1.14
• LOG S: -3.85
• 极化表面积: 97.63 Å^2
• 可自由旋转的化学键: 6