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

• ChemBase编号: 522452
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c12c(C(c3nc([nH]c3)CCCC)CC(=O)N2)cnn1Cc1cnccc1
• Canonical SMILES: CCCCc1[nH]cc(n1)C1CC(=O)Nc2c1cnn2Cc1cccnc1
• InChI: InChI=1S/C19H22N6O/c1-2-3-6-17-21-11-16(23-17)14-8-18(26)24-19-15(14)10-22-25(19)12-13-5-4-7-20-9-13/h4-5,7,9-11,14H,2-3,6,8,12H2,1H3,(H,21,23)(H,24,26)
• InChIKey: BITQXFLQEFEMDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.988006
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.42128277
• LogD (pH = 7.4): 1.5888603
• Log P: 1.6855447
• 摩尔折射率: 110.2684 cm^3
• 极化性: 37.28558 Å^3
• 极化表面积: 88.49 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: 2
• Log P: 1.1
• LOG S: -1.4
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6