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

• ChemBase编号: 533990
• 分子式: C14H17N3OS
• 平均质量: 275.36928
• 单一同位素质量: 275.10923318
• SMILES: c1(c(c(n[nH]1)C)C)NC(=O)Cc1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)CC(=O)Nc1[nH]nc(c1C)C
• InChI: InChI=1S/C14H17N3OS/c1-9-10(2)16-17-14(9)15-13(18)8-11-4-6-12(19-3)7-5-11/h4-7H,8H2,1-3H3,(H2,15,16,17,18)
• InChIKey: VRDSWQBWZBCJHL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.042453
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.7109504
• LogD (pH = 7.4): 2.711769
• Log P: 2.7117796
• 摩尔折射率: 80.9752 cm^3
• 极化性: 30.018078 Å^3
• 极化表面积: 57.78 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: 2
• 质子供体: 2
• Log P: 1.98
• LOG S: -2.9
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 4