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

• ChemBase编号: 489516
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c12c(C(c3cc(OCCO)ccc3)CC(=O)N2)cnn1CC1CCCCC1
• Canonical SMILES: OCCOc1cccc(c1)C1CC(=O)Nc2c1cnn2CC1CCCCC1
• InChI: InChI=1S/C21H27N3O3/c25-9-10-27-17-8-4-7-16(11-17)18-12-20(26)23-21-19(18)13-22-24(21)14-15-5-2-1-3-6-15/h4,7-8,11,13,15,18,25H,1-3,5-6,9-10,12,14H2,(H,23,26)
• InChIKey: LORFUAAAZDLQTN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.254608
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7210517
• LogD (pH = 7.4): 2.7211018
• Log P: 2.721103
• 摩尔折射率: 115.4867 cm^3
• 极化性: 39.786842 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.07
• LOG S: -4.52
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 6