4-(6-chloro-2H-1,3-benzodioxol-5-yl)-3-methyl-2-propyl-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 346371
• 分子式: C17H18ClN3O3
• 平均质量: 347.79612
• 单一同位素质量: 347.10366913
• SMILES: c12c(nn(c2C)CCC)NC(=O)CC1c1c(cc2c(c1)OCO2)Cl
• Canonical SMILES: CCCn1nc2c(c1C)C(CC(=O)N2)c1cc2OCOc2cc1Cl
• InChI: InChI=1S/C17H18ClN3O3/c1-3-4-21-9(2)16-11(6-15(22)19-17(16)20-21)10-5-13-14(7-12(10)18)24-8-23-13/h5,7,11H,3-4,6,8H2,1-2H3,(H,19,20,22)
• InChIKey: OBCQEZOKYNTRPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.504771
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2659016
• LogD (pH = 7.4): 3.2658966
• Log P: 3.2659292
• 摩尔折射率: 103.0404 cm^3
• 极化性: 34.326897 Å^3
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.05
• LOG S: -5.17
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 3