4-{3-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]phenyl}-3-methyl-1-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 785964
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c12c(c(nn1C(C)C)C)C(c1c(OCC(=C)C)c(OC)ccc1)CC(=O)N2
• Canonical SMILES: COc1cccc(c1OCC(=C)C)C1CC(=O)Nc2c1c(C)nn2C(C)C
• InChI: InChI=1S/C21H27N3O3/c1-12(2)11-27-20-15(8-7-9-17(20)26-6)16-10-18(25)22-21-19(16)14(5)23-24(21)13(3)4/h7-9,13,16H,1,10-11H2,2-6H3,(H,22,25)
• InChIKey: SHJWDATYCFBMPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]phenyl}-3-methyl-1-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 1-isopropyl-4-{3-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]phenyl}-3-methyl-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 1-isopropyl-4-{3-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]phenyl}-3-methyl-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 13.230758
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.018191
• LogD (pH = 7.4): 3.0186088
• Log P: 3.0186148
• 摩尔折射率: 117.1162 cm^3
• 极化性: 40.246323 Å^3
• 极化表面积: 65.38 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: 1
• Log P: 2.91
• LOG S: -4.38
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 6