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

• ChemBase编号: 528437
• 分子式: C20H25N5OS
• 平均质量: 383.5104
• 单一同位素质量: 383.17798145
• SMILES: c12nc(sc1c(nn2C)C)N1CCC(C(=O)NCc2ccc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(cc1)CNC(=O)C1CCN(CC1)c1nc2c(s1)c(nn2C)C
• InChI: InChI=1S/C20H25N5OS/c1-13-4-6-15(7-5-13)12-21-19(26)16-8-10-25(11-9-16)20-22-18-17(27-20)14(2)23-24(18)3/h4-7,16H,8-12H2,1-3H3,(H,21,26)
• InChIKey: MNLRRFCLGPPDHP-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}-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide
• IUPAC传统名: 1-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide
• 别名: 1-(1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl)-N-(4-methylbenzyl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.125763
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2036521
• LogD (pH = 7.4): 3.203746
• Log P: 3.2037473
• 摩尔折射率: 119.4822 cm^3
• 极化性: 41.153435 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.37
• LOG S: -4.02
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4