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

• ChemBase编号: 841247
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: c12c(NC(=O)CC1c1cc3oc(=O)cc(c3cc1)C)n(nc2)CCC(C)C
• Canonical SMILES: CC(CCn1ncc2c1NC(=O)CC2c1ccc2c(c1)oc(=O)cc2C)C
• InChI: InChI=1S/C21H23N3O3/c1-12(2)6-7-24-21-17(11-22-24)16(10-19(25)23-21)14-4-5-15-13(3)8-20(26)27-18(15)9-14/h4-5,8-9,11-12,16H,6-7,10H2,1-3H3,(H,23,25)
• InChIKey: SXFCINODRMETPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.262547
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.174968
• LogD (pH = 7.4): 3.1750183
• Log P: 3.1750195
• 摩尔折射率: 115.181 cm^3
• 极化性: 39.062477 Å^3
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.9
• LOG S: -4.58
• 极化表面积: 77.13 Å^2
• 可自由旋转的化学键: 4