1-(3-chloro-4-fluorophenyl)-4-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}piperazine

• ChemBase编号: 417336
• 分子式: C16H17ClFN5S
• 平均质量: 365.8560832
• 单一同位素质量: 365.08772247
• SMILES: c12nc(sc1c(nn2C)C)N1CCN(c2cc(c(cc2)F)Cl)CC1
• Canonical SMILES: Fc1ccc(cc1Cl)N1CCN(CC1)c1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C16H17ClFN5S/c1-10-14-15(21(2)20-10)19-16(24-14)23-7-5-22(6-8-23)11-3-4-13(18)12(17)9-11/h3-4,9H,5-8H2,1-2H3
• InChIKey: XDOAVCGPRKTRQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chloro-4-fluorophenyl)-4-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}piperazine
• IUPAC传统名: 1-(3-chloro-4-fluorophenyl)-4-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}piperazine
• 别名: 5-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9608922
• LogD (pH = 7.4): 3.9609938
• Log P: 3.9609952
• 摩尔折射率: 106.2974 cm^3
• 极化性: 35.431324 Å^3
• 极化表面积: 37.19 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: 2
• 质子供体: 0
• Log P: 3.25
• LOG S: -4.64
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 2