1-phenyl-3-(propan-2-yl)-4-(1-propyl-1H-imidazol-2-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 551822
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c12c(n(nc1C(C)C)c1ccccc1)NC(=O)CC2c1n(ccn1)CCC
• Canonical SMILES: CCCn1ccnc1C1CC(=O)Nc2c1c(nn2c1ccccc1)C(C)C
• InChI: InChI=1S/C21H25N5O/c1-4-11-25-12-10-22-20(25)16-13-17(27)23-21-18(16)19(14(2)3)24-26(21)15-8-6-5-7-9-15/h5-10,12,14,16H,4,11,13H2,1-3H3,(H,23,27)
• InChIKey: MVOIJLDDDRVWSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-phenyl-3-(propan-2-yl)-4-(1-propyl-1H-imidazol-2-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 3-isopropyl-1-phenyl-4-(1-propylimidazol-2-yl)-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 3-isopropyl-1-phenyl-4-(1-propyl-1H-imidazol-2-yl)-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 2.9733863
• LogD (pH = 7.4): 3.5698729
• Log P: 3.5935578
• 摩尔折射率: 106.8128 cm^3
• 极化性: 40.691185 Å^3
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.927703
• 质子受体: 3

Provided by Chembridge

• 质子供体: 1
• Log P: 3.19
• LOG S: -4.57
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3