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

• ChemBase编号: 483468
• 分子式: C16H20N6OS
• 平均质量: 344.4346
• 单一同位素质量: 344.14193029
• SMILES: c12nc(sc1c(nn2C)C)N1CC(C(=O)c2n(ccn2)C)CCC1
• Canonical SMILES: Cc1nn(c2c1sc(n2)N1CCCC(C1)C(=O)c1nccn1C)C
• InChI: InChI=1S/C16H20N6OS/c1-10-13-15(21(3)19-10)18-16(24-13)22-7-4-5-11(9-22)12(23)14-17-6-8-20(14)2/h6,8,11H,4-5,7,9H2,1-3H3
• InChIKey: ZPRFWDYPLCPBHT-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-(1-methyl-1H-imidazole-2-carbonyl)piperidine
• IUPAC传统名: 1-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}-3-(1-methylimidazole-2-carbonyl)piperidine
• 别名: [1-(1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl)piperidin-3-yl](1-methyl-1H-imidazol-2-yl)methanone

理论计算性质

JChem

• Acid pKa: 15.556572
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9258822
• LogD (pH = 7.4): 1.9418092
• Log P: 1.9420168
• 摩尔折射率: 104.1013 cm^3
• 极化性: 35.019764 Å^3
• 极化表面积: 68.84 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: 0.88
• LOG S: -2.46
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 3