1-cyclopentyl-4-[1-(3-methylphenyl)-1H-pyrazol-4-yl]-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 789390
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: c12c(C(c3cn(nc3)c3cc(ccc3)C)CC(=O)N2)cnn1C1CCCC1
• Canonical SMILES: O=C1CC(c2cnn(c2)c2cccc(c2)C)c2c(N1)n(nc2)C1CCCC1
• InChI: InChI=1S/C21H23N5O/c1-14-5-4-8-17(9-14)25-13-15(11-22-25)18-10-20(27)24-21-19(18)12-23-26(21)16-6-2-3-7-16/h4-5,8-9,11-13,16,18H,2-3,6-7,10H2,1H3,(H,24,27)
• InChIKey: STQRBFMQFAUTKZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.237032
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4084513
• LogD (pH = 7.4): 3.408533
• Log P: 3.4085348
• 摩尔折射率: 116.8023 cm^3
• 极化性: 39.95793 Å^3
• 极化表面积: 64.74 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: 3
• 质子供体: 1
• Log P: 3.17
• LOG S: -4.54
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 3