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

• ChemBase编号: 360600
• 分子式: C19H19F3N6O3
• 平均质量: 436.3877696
• 单一同位素质量: 436.14707316
• SMILES: c12c(nn(c1CCN(C(=O)c1nn3c(c1)nccc3)C2)CCC(F)(F)F)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1nn2c(c1)nccc2)CCC(F)(F)F
• InChI: InChI=1S/C19H19F3N6O3/c1-2-31-18(30)16-12-11-26(8-4-14(12)27(25-16)9-5-19(20,21)22)17(29)13-10-15-23-6-3-7-28(15)24-13/h3,6-7,10H,2,4-5,8-9,11H2,1H3
• InChIKey: YPFRYRFZFDEDOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-{pyrazolo[1,5-a]pyrimidine-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-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}-1-(3,3,3-trifluoropropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-(pyrazolo[1,5-a]pyrimidin-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5554127
• LogD (pH = 7.4): 1.5554131
• Log P: 1.5554131
• 摩尔折射率: 125.3907 cm^3
• 极化性: 37.68198 Å^3
• 极化表面积: 94.62 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: 8
• 质子供体: 0
• Log P: 1.35
• LOG S: -5.77
• 极化表面积: 94.62 Å^2
• 可自由旋转的化学键: 4