1-[3-(2-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-4-phenylbutane-1,2-dione

• ChemBase编号: 651569
• 分子式: C22H20FN3O2
• 平均质量: 377.4115032
• 单一同位素质量: 377.15395512
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)C(=O)CCc1ccccc1)c1c(F)cccc1
• Canonical SMILES: O=C(C(=O)N1CCc2c(C1)c(n[nH]2)c1ccccc1F)CCc1ccccc1
• InChI: InChI=1S/C22H20FN3O2/c23-18-9-5-4-8-16(18)21-17-14-26(13-12-19(17)24-25-21)22(28)20(27)11-10-15-6-2-1-3-7-15/h1-9H,10-14H2,(H,24,25)
• InChIKey: ZGPPFVJADOLXSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-4-phenylbutane-1,2-dione
• IUPAC传统名: 1-[3-(2-fluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-4-phenylbutane-1,2-dione
• 别名: 1-[3-(2-fluorophenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]-1-oxo-4-phenylbutan-2-one

理论计算性质

JChem

• Acid pKa: 13.335357
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9207816
• LogD (pH = 7.4): 3.920814
• Log P: 3.9208148
• 摩尔折射率: 105.5063 cm^3
• 极化性: 40.770805 Å^3
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.21
• LOG S: -4.69
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 5