4-(3-ethoxy-2-hydroxyphenyl)-3-methyl-2-propyl-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 697122
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c12c(nn(c2C)CCC)NC(=O)CC1c1c(c(OCC)ccc1)O
• Canonical SMILES: CCOc1cccc(c1O)C1CC(=O)Nc2c1c(C)n(n2)CCC
• InChI: InChI=1S/C18H23N3O3/c1-4-9-21-11(3)16-13(10-15(22)19-18(16)20-21)12-7-6-8-14(17(12)23)24-5-2/h6-8,13,23H,4-5,9-10H2,1-3H3,(H,19,20,22)
• InChIKey: YQSDSPYYIRWWMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 2.9321976
• Log P: 2.9342225
• 摩尔折射率: 105.6614 cm^3
• 极化性: 34.90454 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 9.727152
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9341695

Provided by Chembridge

• Log P: 2.21
• LOG S: -4.29
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2