1-cyclopentyl-4-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}piperazine

• ChemBase编号: 524399
• 分子式: C15H23N5S
• 平均质量: 305.44162
• 单一同位素质量: 305.16741676
• SMILES: c12nc(sc1c(nn2C)C)N1CCN(CC1)C1CCCC1
• Canonical SMILES: Cc1nn(c2c1sc(n2)N1CCN(CC1)C1CCCC1)C
• InChI: InChI=1S/C15H23N5S/c1-11-13-14(18(2)17-11)16-15(21-13)20-9-7-19(8-10-20)12-5-3-4-6-12/h12H,3-10H2,1-2H3
• InChIKey: QNOKXCXZFBCXLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}piperazine
• IUPAC传统名: 1-cyclopentyl-4-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}piperazine
• 别名: 5-(4-cyclopentylpiperazin-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): 0.040982947
• LogD (pH = 7.4): 1.8151461
• Log P: 2.6778302
• 摩尔折射率: 97.1909 cm^3
• 极化性: 33.06845 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: 3
• 质子供体: 0
• Log P: 2.28
• LOG S: -2.37
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 2