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

• ChemBase编号: 831575
• 分子式: C18H19N5O
• 平均质量: 321.37636
• 单一同位素质量: 321.15896025
• SMILES: c12c(nn(c1C)Cc1ccccc1)NC(=O)CC2c1[nH]nc(c1)C
• Canonical SMILES: O=C1Nc2nn(c(c2C(C1)c1[nH]nc(c1)C)C)Cc1ccccc1
• InChI: InChI=1S/C18H19N5O/c1-11-8-15(21-20-11)14-9-16(24)19-18-17(14)12(2)23(22-18)10-13-6-4-3-5-7-13/h3-8,14H,9-10H2,1-2H3,(H,20,21)(H,19,22,24)
• InChIKey: OALSQLQGKBKXDS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.498716
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.160119
• LogD (pH = 7.4): 2.1613464
• Log P: 2.1613955
• 摩尔折射率: 106.0421 cm^3
• 极化性: 34.408386 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: 1.55
• LOG S: -2.87
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 3