3-methyl-1-(3-methylbutyl)-4-(2-phenylethyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 775132
• 分子式: C20H27N3O
• 平均质量: 325.44788
• 单一同位素质量: 325.2154125
• SMILES: c12c(c(nn1CCC(C)C)C)C(CC(=O)N2)CCc1ccccc1
• Canonical SMILES: CC(CCn1nc(c2c1NC(=O)CC2CCc1ccccc1)C)C
• InChI: InChI=1S/C20H27N3O/c1-14(2)11-12-23-20-19(15(3)22-23)17(13-18(24)21-20)10-9-16-7-5-4-6-8-16/h4-8,14,17H,9-13H2,1-3H3,(H,21,24)
• InChIKey: VIGQSQGBNUWBLM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.298697
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.085541
• LogD (pH = 7.4): 4.086012
• Log P: 4.0860186
• 摩尔折射率: 109.2019 cm^3
• 极化性: 37.22167 Å^3
• 极化表面积: 46.92 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: 2
• 质子供体: 1
• Log P: 4.31
• LOG S: -5.25
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 6