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

• ChemBase编号: 313741
• 分子式: C17H18F3N3O4
• 平均质量: 385.3377296
• 单一同位素质量: 385.12494073
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1occc1)CCC(F)(F)F)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1ccco1)CCC(F)(F)F
• InChI: InChI=1S/C17H18F3N3O4/c1-2-26-16(25)14-11-10-22(15(24)13-4-3-9-27-13)7-5-12(11)23(21-14)8-6-17(18,19)20/h3-4,9H,2,5-8,10H2,1H3
• InChIKey: BGNVCUSDRBUMQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-(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-(furan-2-carbonyl)-1-(3,3,3-trifluoropropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-(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: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4523591
• LogD (pH = 7.4): 1.4523592
• Log P: 1.4523592
• 摩尔折射率: 100.438 cm^3
• 极化性: 32.526917 Å^3
• 极化表面积: 77.57 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: 1.5
• LOG S: -5.15
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 4