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

• ChemBase编号: 720883
• 分子式: C18H21N5OS
• 平均质量: 355.45724
• 单一同位素质量: 355.14668132
• SMILES: c12nc(sc1c(nn2C)C)N1CC(=O)N(c2cc(cc(c2)C)C)CC1
• Canonical SMILES: Cc1cc(C)cc(c1)N1CCN(CC1=O)c1nc2c(s1)c(nn2C)C
• InChI: InChI=1S/C18H21N5OS/c1-11-7-12(2)9-14(8-11)23-6-5-22(10-15(23)24)18-19-17-16(25-18)13(3)20-21(17)4/h7-9H,5-6,10H2,1-4H3
• InChIKey: XEGALYDGDSICSU-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}-1-(3,5-dimethylphenyl)piperazin-2-one
• IUPAC传统名: 1-(3,5-dimethylphenyl)-4-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}piperazin-2-one
• 别名: 1-(3,5-dimethylphenyl)-4-(1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 14.31826
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1075926
• LogD (pH = 7.4): 3.1076767
• Log P: 3.107678
• 摩尔折射率: 110.3188 cm^3
• 极化性: 37.391254 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.54
• LOG S: -3.96
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 2