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

• ChemBase编号: 691390
• 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(CC1)CCc1ccccc1
• Canonical SMILES: O=C1CN(CCN1CCc1ccccc1)c1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C18H21N5OS/c1-13-16-17(21(2)20-13)19-18(25-16)23-11-10-22(15(24)12-23)9-8-14-6-4-3-5-7-14/h3-7H,8-12H2,1-2H3
• InChIKey: RTDBMCRMLMXTEB-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-(2-phenylethyl)piperazin-2-one
• IUPAC传统名: 4-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}-1-(2-phenylethyl)piperazin-2-one
• 别名: 4-(1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl)-1-(2-phenylethyl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 18.479391
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4359257
• LogD (pH = 7.4): 2.43601
• Log P: 2.4360108
• 摩尔折射率: 109.8264 cm^3
• 极化性: 37.554733 Å^3
• 极化表面积: 54.26 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: 3
• 质子供体: 0
• Log P: 2.02
• LOG S: -3.52
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4