N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-(methylsulfanyl)acetamide

• ChemBase编号: 366109
• 分子式: C14H16FN3OS
• 平均质量: 293.3597432
• 单一同位素质量: 293.09981137
• SMILES: n1(ncc(c1)CN(C(=O)CSC)C)c1ccc(cc1)F
• Canonical SMILES: CSCC(=O)N(Cc1cnn(c1)c1ccc(cc1)F)C
• InChI: InChI=1S/C14H16FN3OS/c1-17(14(19)10-20-2)8-11-7-16-18(9-11)13-5-3-12(15)4-6-13/h3-7,9H,8,10H2,1-2H3
• InChIKey: AMXQOOCLZDZSMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-(methylsulfanyl)acetamide
• IUPAC传统名: N-{[1-(4-fluorophenyl)pyrazol-4-yl]methyl}-N-methyl-2-(methylsulfanyl)acetamide
• 别名: N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-(methylthio)acetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.9836006
• LogD (pH = 7.4): 1.9836316
• Log P: 1.983632
• 摩尔折射率: 79.9302 cm^3
• 极化性: 30.54061 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 1.71
• LOG S: -2.8
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5