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

• ChemBase编号: 727711
• 分子式: C18H19F3N4O3
• 平均质量: 396.3636696
• 单一同位素质量: 396.14092515
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1ncccc1)CCC(F)(F)F)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1ccccn1)CCC(F)(F)F
• InChI: InChI=1S/C18H19F3N4O3/c1-2-28-17(27)15-12-11-24(16(26)13-5-3-4-8-22-13)9-6-14(12)25(23-15)10-7-18(19,20)21/h3-5,8H,2,6-7,9-11H2,1H3
• InChIKey: ZPWJBYJBCNEGPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-(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-(pyridine-2-carbonyl)-1-(3,3,3-trifluoropropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-(2-pyridinylcarbonyl)-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): 1.5500937
• LogD (pH = 7.4): 1.550109
• Log P: 1.5501091
• 摩尔折射率: 105.5182 cm^3
• 极化性: 34.64482 Å^3
• 极化表面积: 77.32 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: 6
• 质子供体: 0
• Log P: 1.22
• LOG S: -5.29
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 4