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

• ChemBase编号: 417702
• 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)C2N(C(=O)CSC)CCCC2)cc1
• Canonical SMILES: CSCC(=O)N1CCCCC1C(=O)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C20H26N4O2S/c1-14-12-15(2)24(22-14)17-9-7-16(8-10-17)21-20(26)18-6-4-5-11-23(18)19(25)13-27-3/h7-10,12,18H,4-6,11,13H2,1-3H3,(H,21,26)
• InChIKey: YZKMZLFEMUTHHK-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-2-carboxamide
• IUPAC传统名: N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-[2-(methylsulfanyl)acetyl]piperidine-2-carboxamide
• 别名: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-[(methylthio)acetyl]-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.352329
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4206817
• LogD (pH = 7.4): 2.4219794
• Log P: 2.421996
• 摩尔折射率: 111.0916 cm^3
• 极化性: 42.240566 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: 3.45
• LOG S: -5.84
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4