4-{1-[(4-methylphenyl)methyl]-1H-1,3-benzodiazol-2-yl}-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 851844
• 分子式: C21H19N5O
• 平均质量: 357.40846
• 单一同位素质量: 357.15896025
• SMILES: c1(n(c2c(n1)cccc2)Cc1ccc(cc1)C)C1c2c(NC(=O)C1)n[nH]c2
• Canonical SMILES: O=C1Nc2n[nH]cc2C(C1)c1nc2c(n1Cc1ccc(cc1)C)cccc2
• InChI: InChI=1S/C21H19N5O/c1-13-6-8-14(9-7-13)12-26-18-5-3-2-4-17(18)23-21(26)15-10-19(27)24-20-16(15)11-22-25-20/h2-9,11,15H,10,12H2,1H3,(H2,22,24,25,27)
• InChIKey: PCVJDQOXALEISM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(4-methylphenyl)methyl]-1H-1,3-benzodiazol-2-yl}-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 4-{1-[(4-methylphenyl)methyl]-1,3-benzodiazol-2-yl}-2H,4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 4-[1-(4-methylbenzyl)-1H-benzimidazol-2-yl]-2,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 11.499622
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.5929933
• LogD (pH = 7.4): 3.7038252
• Log P: 3.7054899
• 摩尔折射率: 105.7427 cm^3
• 极化性: 40.163998 Å^3
• 极化表面积: 75.6 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: 2
• Log P: 3.21
• LOG S: -4.55
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 3