N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-[2-(methylsulfanyl)acetyl]piperidine-4-carboxamide

• ChemBase编号: 837375
• 分子式: C20H26N4O2S
• 平均质量: 386.51104
• 单一同位素质量: 386.17764709
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)C2CCN(C(=O)CSC)CC2)cc1
• Canonical SMILES: CSCC(=O)N1CCC(CC1)C(=O)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C20H26N4O2S/c1-14-12-15(2)24(22-14)18-6-4-17(5-7-18)21-20(26)16-8-10-23(11-9-16)19(25)13-27-3/h4-7,12,16H,8-11,13H2,1-3H3,(H,21,26)
• InChIKey: ZRDSNWCQCBTRPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-[2-(methylsulfanyl)acetyl]piperidine-4-carboxamide
• IUPAC传统名: N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-[2-(methylsulfanyl)acetyl]piperidine-4-carboxamide
• 别名: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-[(methylthio)acetyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.222573
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9534866
• LogD (pH = 7.4): 1.9547844
• Log P: 1.954801
• 摩尔折射率: 111.5016 cm^3
• 极化性: 42.240677 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.81
• LOG S: -5.53
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4