4-({dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}amino)-1-(4-methylphenyl)pyrrolidin-2-one

• ChemBase编号: 819827
• 分子式: C17H19N5OS
• 平均质量: 341.43066
• 单一同位素质量: 341.13103125
• SMILES: c12c(c(nn2C)C)sc(n1)NC1CC(=O)N(C1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CC(CC1=O)Nc1nc2c(s1)c(nn2C)C
• InChI: InChI=1S/C17H19N5OS/c1-10-4-6-13(7-5-10)22-9-12(8-14(22)23)18-17-19-16-15(24-17)11(2)20-21(16)3/h4-7,12H,8-9H2,1-3H3,(H,18,19)
• InChIKey: CFYLEQJRNYWRMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}amino)-1-(4-methylphenyl)pyrrolidin-2-one
• IUPAC传统名: 4-({dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}amino)-1-(4-methylphenyl)pyrrolidin-2-one
• 别名: 4-[(1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl)amino]-1-(4-methylphenyl)pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 13.789086
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2552624
• LogD (pH = 7.4): 2.255764
• Log P: 2.2557704
• 摩尔折射率: 105.4124 cm^3
• 极化性: 35.628994 Å^3
• 极化表面积: 63.05 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: 2.64
• LOG S: -3.94
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 3