1-cyclopentyl-4-[2-(trifluoromethyl)phenyl]-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 692520
• 分子式: C18H18F3N3O
• 平均质量: 349.3502296
• 单一同位素质量: 349.14019687
• SMILES: c12c(C(c3c(C(F)(F)F)cccc3)CC(=O)N2)cnn1C1CCCC1
• Canonical SMILES: O=C1CC(c2ccccc2C(F)(F)F)c2c(N1)n(nc2)C1CCCC1
• InChI: InChI=1S/C18H18F3N3O/c19-18(20,21)15-8-4-3-7-12(15)13-9-16(25)23-17-14(13)10-22-24(17)11-5-1-2-6-11/h3-4,7-8,10-11,13H,1-2,5-6,9H2,(H,23,25)
• InChIKey: UGBNFMVQEXJKDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-[2-(trifluoromethyl)phenyl]-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 1-cyclopentyl-4-[2-(trifluoromethyl)phenyl]-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 1-cyclopentyl-4-[2-(trifluoromethyl)phenyl]-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 13.237722
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.6870952
• LogD (pH = 7.4): 3.6871421
• Log P: 3.6871433
• 摩尔折射率: 99.3731 cm^3
• 极化性: 32.208282 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.73
• LOG S: -4.93
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 2