ethyl 5-{imidazo[1,2-a]pyridine-2-carbonyl}-1-(3,3,3-trifluoropropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 544165
• 分子式: C20H20F3N5O3
• 平均质量: 435.3997096
• 单一同位素质量: 435.15182419
• SMILES: c12c(nn(c1CCN(C(=O)c1nc3n(c1)cccc3)C2)CCC(F)(F)F)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1nc2n(c1)cccc2)CCC(F)(F)F
• InChI: InChI=1S/C20H20F3N5O3/c1-2-31-19(30)17-13-11-27(9-6-15(13)28(25-17)10-7-20(21,22)23)18(29)14-12-26-8-4-3-5-16(26)24-14/h3-5,8,12H,2,6-7,9-11H2,1H3
• InChIKey: ROLYNKFKMKQULS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-{imidazo[1,2-a]pyridine-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-{imidazo[1,2-a]pyridine-2-carbonyl}-1-(3,3,3-trifluoropropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-(imidazo[1,2-a]pyridin-2-ylcarbonyl)-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): 1.7476463
• LogD (pH = 7.4): 1.7521081
• Log P: 1.7521653
• 摩尔折射率: 117.5535 cm^3
• 极化性: 38.49287 Å^3
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.73
• LOG S: -6.13
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 4