1-(5-chloropyridin-2-yl)-4-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}piperazine

• ChemBase编号: 611463
• 分子式: C15H17ClN6S
• 平均质量: 348.85368
• 单一同位素质量: 348.09239325
• SMILES: c12nc(sc1c(nn2C)C)N1CCN(c2ncc(cc2)Cl)CC1
• Canonical SMILES: Clc1ccc(nc1)N1CCN(CC1)c1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C15H17ClN6S/c1-10-13-14(20(2)19-10)18-15(23-13)22-7-5-21(6-8-22)12-4-3-11(16)9-17-12/h3-4,9H,5-8H2,1-2H3
• InChIKey: YLOXZQVHYCDFKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-chloropyridin-2-yl)-4-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}piperazine
• IUPAC传统名: 1-(5-chloropyridin-2-yl)-4-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}piperazine
• 别名: 5-[4-(5-chloropyridin-2-yl)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: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1627736
• LogD (pH = 7.4): 3.1946552
• Log P: 3.1950784
• 摩尔折射率: 104.2376 cm^3
• 极化性: 34.814728 Å^3
• 极化表面积: 50.08 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: 2.16
• LOG S: -3.59
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 2