4-[2,4-dimethyl-5-(1H-1,2,4-triazol-1-ylmethyl)phenyl]-2-ethyl-3-methyl-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 746678
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c12c(nn(c2C)CC)NC(=O)CC1c1cc(c(cc1C)C)Cn1ncnc1
• Canonical SMILES: CCn1nc2c(c1C)C(CC(=O)N2)c1cc(Cn2ncnc2)c(cc1C)C
• InChI: InChI=1S/C20H24N6O/c1-5-26-14(4)19-17(8-18(27)23-20(19)24-26)16-7-15(12(2)6-13(16)3)9-25-11-21-10-22-25/h6-7,10-11,17H,5,8-9H2,1-4H3,(H,23,24,27)
• InChIKey: XZWXEQHGHLJJBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2,4-dimethyl-5-(1H-1,2,4-triazol-1-ylmethyl)phenyl]-2-ethyl-3-methyl-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 4-[2,4-dimethyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-ethyl-3-methyl-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 4-[2,4-dimethyl-5-(1H-1,2,4-triazol-1-ylmethyl)phenyl]-2-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: 11.504958
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0085347
• LogD (pH = 7.4): 3.0087495
• Log P: 3.008785
• 摩尔折射率: 130.7172 cm^3
• 极化性: 38.89991 Å^3
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.44
• LOG S: -4.77
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 4