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

• ChemBase编号: 846940
• 分子式: C17H18FN5OS
• 平均质量: 359.4211232
• 单一同位素质量: 359.12160944
• SMILES: c12nc(sc1c(nn2C)C)N1CC(=O)N(Cc2ccc(F)cc2)CC1
• Canonical SMILES: Fc1ccc(cc1)CN1CCN(CC1=O)c1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C17H18FN5OS/c1-11-15-16(21(2)20-11)19-17(25-15)23-8-7-22(14(24)10-23)9-12-3-5-13(18)6-4-12/h3-6H,7-10H2,1-2H3
• InChIKey: YBFKGLGAUOPFHU-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-[(4-fluorophenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}-1-[(4-fluorophenyl)methyl]piperazin-2-one
• 别名: 4-(1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl)-1-(4-fluorobenzyl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 18.435307
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2899666
• LogD (pH = 7.4): 2.2900505
• Log P: 2.2900517
• 摩尔折射率: 105.2878 cm^3
• 极化性: 35.427967 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: 1.64
• LOG S: -3.22
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3