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

• ChemBase编号: 494180
• 分子式: C21H28N4O2S
• 平均质量: 400.53762
• 单一同位素质量: 400.19329716
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)C2N(C(=O)CCSC)CCCC2)cc1
• Canonical SMILES: CSCCC(=O)N1CCCCC1C(=O)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C21H28N4O2S/c1-15-14-16(2)25(23-15)18-9-7-17(8-10-18)22-21(27)19-6-4-5-12-24(19)20(26)11-13-28-3/h7-10,14,19H,4-6,11-13H2,1-3H3,(H,22,27)
• InChIKey: DRZYWKCEOKBNLR-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-[3-(methylsulfanyl)propanoyl]piperidine-2-carboxamide
• IUPAC传统名: N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-[3-(methylsulfanyl)propanoyl]piperidine-2-carboxamide
• 别名: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-[3-(methylthio)propanoyl]-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.352375
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.86525
• LogD (pH = 7.4): 2.866548
• Log P: 2.8665648
• 摩尔折射率: 115.6926 cm^3
• 极化性: 44.07889 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.71
• LOG S: -6.44
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5