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

• ChemBase编号: 319972
• 分子式: C15H20N6S2
• 平均质量: 348.4895
• 单一同位素质量: 348.11908667
• SMILES: c12nc(sc1c(nn2C)C)N1CCN(Cc2nc(sc2)C)CC1
• Canonical SMILES: Cc1scc(n1)CN1CCN(CC1)c1nc2c(s1)c(nn2C)C
• InChI: InChI=1S/C15H20N6S2/c1-10-13-14(19(3)18-10)17-15(23-13)21-6-4-20(5-7-21)8-12-9-22-11(2)16-12/h9H,4-8H2,1-3H3
• InChIKey: BYFXPRRILFRYBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine
• IUPAC传统名: 1-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine
• 别名: 1,3-dimethyl-5-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}-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): 1.3341302
• LogD (pH = 7.4): 1.8960106
• Log P: 1.9109308
• 摩尔折射率: 104.5172 cm^3
• 极化性: 35.591316 Å^3
• 极化表面积: 50.08 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: 4
• 质子供体: 0
• Log P: 1.21
• LOG S: -1.77
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 3