ethyl 5-[5-(4-methoxyphenyl)furan-2-carbonyl]-1-(3,3,3-trifluoropropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 557090
• 分子式: C24H24F3N3O5
• 平均质量: 491.4596696
• 单一同位素质量: 491.16680554
• SMILES: c12c(nn(c1CCN(C(=O)c1oc(cc1)c1ccc(cc1)OC)C2)CCC(F)(F)F)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1ccc(o1)c1ccc(cc1)OC)CCC(F)(F)F
• InChI: InChI=1S/C24H24F3N3O5/c1-3-34-23(32)21-17-14-29(12-10-18(17)30(28-21)13-11-24(25,26)27)22(31)20-9-8-19(35-20)15-4-6-16(33-2)7-5-15/h4-9H,3,10-14H2,1-2H3
• InChIKey: ZAWITQIIGBYJPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-[5-(4-methoxyphenyl)furan-2-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-(4-methoxyphenyl)furan-2-carbonyl]-1-(3,3,3-trifluoropropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-[5-(4-methoxyphenyl)-2-furoyl]-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): 2.7888567
• LogD (pH = 7.4): 2.788857
• Log P: 2.788857
• 摩尔折射率: 131.9149 cm^3
• 极化性: 45.729572 Å^3
• 极化表面积: 86.8 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: 3.58
• LOG S: -6.59
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 5