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

• ChemBase编号: 485024
• 分子式: C17H26N6OS
• 平均质量: 362.49294
• 单一同位素质量: 362.18888048
• SMILES: c12nc(sc1c(nn2C)C)N1CCC(N2CCCCC2)(C(=O)N)CC1
• Canonical SMILES: NC(=O)C1(CCN(CC1)c1sc2c(n1)n(nc2C)C)N1CCCCC1
• InChI: InChI=1S/C17H26N6OS/c1-12-13-14(21(2)20-12)19-16(25-13)22-10-6-17(7-11-22,15(18)24)23-8-4-3-5-9-23/h3-11H2,1-2H3,(H2,18,24)
• InChIKey: FENYFRXUGGXBLA-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-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}-4-(piperidin-1-yl)piperidine-4-carboxamide
• 别名: 1'-(1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl)-1,4'-bipiperidine-4'-carboxamide

理论计算性质

JChem

• Acid pKa: 15.512673
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.79730266
• LogD (pH = 7.4): 0.8634017
• Log P: 1.2523688
• 摩尔折射率: 110.2673 cm^3
• 极化性: 37.984196 Å^3
• 极化表面积: 80.28 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: 1
• Log P: 1.26
• LOG S: -2.92
• 极化表面积: 80.28 Å^2
• 可自由旋转的化学键: 3