ethyl 1-(3-phenylpropyl)-5-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 631631
• 分子式: C23H24F3N5O3
• 平均质量: 475.4635696
• 单一同位素质量: 475.18312431
• SMILES: c12c(nn(c1CCN(C(=O)c1cc(n[nH]1)C(F)(F)F)C2)CCCc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1[nH]nc(c1)C(F)(F)F)CCCc1ccccc1
• InChI: InChI=1S/C23H24F3N5O3/c1-2-34-22(33)20-16-14-30(21(32)17-13-19(28-27-17)23(24,25)26)12-10-18(16)31(29-20)11-6-9-15-7-4-3-5-8-15/h3-5,7-8,13H,2,6,9-12,14H2,1H3,(H,27,28)
• InChIKey: SXDWQOAOYORAIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(3-phenylpropyl)-5-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-(3-phenylpropyl)-5-[5-(trifluoromethyl)-2H-pyrazole-3-carbonyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-(3-phenylpropyl)-5-{[3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 8.3338995
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.645861
• LogD (pH = 7.4): 3.5998812
• Log P: 3.6464818
• 摩尔折射率: 131.2804 cm^3
• 极化性: 43.604008 Å^3
• 极化表面积: 93.11 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: 6
• 质子供体: 1
• Log P: 4.1
• LOG S: -7.95
• 极化表面积: 93.11 Å^2
• 可自由旋转的化学键: 6