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

• ChemBase编号: 643408
• 分子式: C18H21N5OS
• 平均质量: 355.45724
• 单一同位素质量: 355.14668132
• SMILES: c12nc(sc1c(nn2C)C)N1CCN(c2ccc(C(=O)C)cc2)CC1
• Canonical SMILES: CC(=O)c1ccc(cc1)N1CCN(CC1)c1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C18H21N5OS/c1-12-16-17(21(3)20-12)19-18(25-16)23-10-8-22(9-11-23)15-6-4-14(5-7-15)13(2)24/h4-7H,8-11H2,1-3H3
• InChIKey: CRAHTIKQCBOCAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}piperazin-1-yl)phenyl]ethan-1-one
• IUPAC传统名: 1-[4-(4-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}piperazin-1-yl)phenyl]ethanone
• 别名: 1-{4-[4-(1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl)piperazin-1-yl]phenyl}ethanone

理论计算性质

JChem

• Acid pKa: 16.563398
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7717605
• LogD (pH = 7.4): 2.7718942
• Log P: 2.7718961
• 摩尔折射率: 111.679 cm^3
• 极化性: 37.537163 Å^3
• 极化表面积: 54.26 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: 0
• Log P: 1.87
• LOG S: -3.39
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3