1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-4-(piperidin-1-ylmethyl)piperidine

• ChemBase编号: 854553
• 分子式: C17H27N5S
• 平均质量: 333.49478
• 单一同位素质量: 333.19871689
• SMILES: c12nc(sc1c(nn2C)C)N1CCC(CN2CCCCC2)CC1
• Canonical SMILES: Cc1nn(c2c1sc(n2)N1CCC(CC1)CN1CCCCC1)C
• InChI: InChI=1S/C17H27N5S/c1-13-15-16(20(2)19-13)18-17(23-15)22-10-6-14(7-11-22)12-21-8-4-3-5-9-21/h14H,3-12H2,1-2H3
• InChIKey: ZFYHSMVWEAHNGR-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-(piperidin-1-ylmethyl)piperidine
• IUPAC传统名: 1-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}-4-(piperidin-1-ylmethyl)piperidine
• 别名: 1,3-dimethyl-5-[4-(piperidin-1-ylmethyl)piperidin-1-yl]-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): -0.66007966
• LogD (pH = 7.4): 0.10506443
• Log P: 2.8137817
• 摩尔折射率: 107.1387 cm^3
• 极化性: 36.748047 Å^3
• 极化表面积: 37.19 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: 2.77
• LOG S: -2.99
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 3