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

• ChemBase编号: 345760
• 分子式: C19H24F3N5O3
• 平均质量: 427.4207696
• 单一同位素质量: 427.18312431
• SMILES: c12c(nn(c1CCN(C(=O)c1n(nc(c1)C)CC)C2)CCC(F)(F)F)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1cc(nn1CC)C)CCC(F)(F)F
• InChI: InChI=1S/C19H24F3N5O3/c1-4-26-15(10-12(3)23-26)17(28)25-8-6-14-13(11-25)16(18(29)30-5-2)24-27(14)9-7-19(20,21)22/h10H,4-9,11H2,1-3H3
• InChIKey: RLVXKXMEFVKFBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)-1-(3,3,3-trifluoropropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-(2-ethyl-5-methylpyrazole-3-carbonyl)-1-(3,3,3-trifluoropropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-[(1-ethyl-3-methyl-1H-pyrazol-5-yl)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: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1655177
• LogD (pH = 7.4): 1.1656281
• Log P: 1.1656295
• 摩尔折射率: 126.1681 cm^3
• 极化性: 37.744907 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: 1.75
• LOG S: -6.37
• 极化表面积: 82.25 Å^2
• 可自由旋转的化学键: 4