2-benzyl-4-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-3-methyl-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 558698
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c12c(c(n(n1)Cc1ccccc1)C)C(CC(=O)N2)CCn1nc(cc1C)C
• Canonical SMILES: O=C1CC(CCn2nc(cc2C)C)c2c(N1)nn(c2C)Cc1ccccc1
• InChI: InChI=1S/C21H25N5O/c1-14-11-15(2)25(23-14)10-9-18-12-19(27)22-21-20(18)16(3)26(24-21)13-17-7-5-4-6-8-17/h4-8,11,18H,9-10,12-13H2,1-3H3,(H,22,24,27)
• InChIKey: GAVRTGPHUFGGPG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.52271
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0054066
• LogD (pH = 7.4): 3.0084243
• Log P: 3.0084944
• 摩尔折射率: 130.6847 cm^3
• 极化性: 39.77374 Å^3
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.77
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5