4,4,4-trifluoro-1-[3-(2-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one

• ChemBase编号: 398959
• 分子式: C16H15F4N3O
• 平均质量: 341.3034128
• 单一同位素质量: 341.115125
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CCC(F)(F)F)c1c(F)cccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)c1ccccc1F)CCC(F)(F)F
• InChI: InChI=1S/C16H15F4N3O/c17-12-4-2-1-3-10(12)15-11-9-23(8-6-13(11)21-22-15)14(24)5-7-16(18,19)20/h1-4H,5-9H2,(H,21,22)
• InChIKey: ZCNUZLUVXVWFGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,4-trifluoro-1-[3-(2-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one
• IUPAC传统名: 4,4,4-trifluoro-1-[3-(2-fluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one
• 别名: 3-(2-fluorophenyl)-5-(4,4,4-trifluorobutanoyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.335531
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6879194
• LogD (pH = 7.4): 2.6879518
• Log P: 2.6879528
• 摩尔折射率: 80.8486 cm^3
• 极化性: 30.42543 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.26
• LOG S: -4.89
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3