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

• ChemBase编号: 841059
• 分子式: C15H20N6S
• 平均质量: 316.4245
• 单一同位素质量: 316.14701567
• SMILES: c12nc(sc1c(nn2C)C)N1CC(Cn2cncc2)CCC1
• Canonical SMILES: Cc1nn(c2c1sc(n2)N1CCCC(C1)Cn1cncc1)C
• InChI: InChI=1S/C15H20N6S/c1-11-13-14(19(2)18-11)17-15(22-13)21-6-3-4-12(9-21)8-20-7-5-16-10-20/h5,7,10,12H,3-4,6,8-9H2,1-2H3
• InChIKey: YLVINEVEYIRXFS-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}-3-(1H-imidazol-1-ylmethyl)piperidine
• IUPAC传统名: 1-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}-3-(imidazol-1-ylmethyl)piperidine
• 别名: 5-[3-(1H-imidazol-1-ylmethyl)piperidin-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): 1.3605707
• LogD (pH = 7.4): 1.8248755
• Log P: 1.8932548
• 摩尔折射率: 98.8193 cm^3
• 极化性: 33.088593 Å^3
• 极化表面积: 51.77 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: 1.19
• LOG S: -2.52
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 3