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

• ChemBase编号: 770591
• 分子式: C16H16N6O
• 平均质量: 308.33784
• 单一同位素质量: 308.13855916
• SMILES: c12c(C(c3nc(c[nH]3)C)CC(=O)N2)cnn1Cc1ccncc1
• Canonical SMILES: O=C1CC(c2[nH]cc(n2)C)c2c(N1)n(nc2)Cc1ccncc1
• InChI: InChI=1S/C16H16N6O/c1-10-7-18-15(20-10)12-6-14(23)21-16-13(12)8-19-22(16)9-11-2-4-17-5-3-11/h2-5,7-8,12H,6,9H2,1H3,(H,18,20)(H,21,23)
• InChIKey: CLUDKCBLFXHGPH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.159217
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8084047
• LogD (pH = 7.4): 0.06581245
• Log P: 0.09587153
• 摩尔折射率: 96.4395 cm^3
• 极化性: 31.775042 Å^3
• 极化表面积: 88.49 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: 2
• Log P: -0.48
• LOG S: -1.04
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 3