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

• ChemBase编号: 686882
• 分子式: C18H27N5O
• 平均质量: 329.43988
• 单一同位素质量: 329.22156051
• SMILES: c12c(NC(=O)CC1c1nc([nH]c1)CCCC)n(nc2)CCC(C)C
• Canonical SMILES: CCCCc1[nH]cc(n1)C1CC(=O)Nc2c1cnn2CCC(C)C
• InChI: InChI=1S/C18H27N5O/c1-4-5-6-16-19-11-15(21-16)13-9-17(24)22-18-14(13)10-20-23(18)8-7-12(2)3/h10-13H,4-9H2,1-3H3,(H,19,21)(H,22,24)
• InChIKey: VYEWQEGADXBFER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.007719
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6647453
• LogD (pH = 7.4): 2.695134
• Log P: 2.7896621
• 摩尔折射率: 106.2349 cm^3
• 极化性: 35.953384 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.82
• LOG S: -4.01
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 7