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

• ChemBase编号: 716673
• 分子式: C22H19N5O
• 平均质量: 369.41916
• 单一同位素质量: 369.15896025
• SMILES: c12c(n(nc1c1ccccc1)c1ccccc1)NC(=O)CC2c1n(ccn1)C
• Canonical SMILES: O=C1Nc2n(nc(c2C(C1)c1nccn1C)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H19N5O/c1-26-13-12-23-21(26)17-14-18(28)24-22-19(17)20(15-8-4-2-5-9-15)25-27(22)16-10-6-3-7-11-16/h2-13,17H,14H2,1H3,(H,24,28)
• InChIKey: SYXBOHCARXMQFR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.872272
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7373292
• LogD (pH = 7.4): 3.3472042
• Log P: 3.3724108
• 摩尔折射率: 108.5115 cm^3
• 极化性: 42.545784 Å^3
• 极化表面积: 64.74 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: 3
• 质子供体: 1
• Log P: 3.03
• LOG S: -4.48
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 3