N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-(pyrimidin-2-ylsulfanyl)acetamide

• ChemBase编号: 616561
• 分子式: C17H16FN5OS
• 平均质量: 357.4052432
• 单一同位素质量: 357.10595938
• SMILES: c1(c([nH]nc1)c1ccc(cc1)F)CN(C(=O)CSc1ncccn1)C
• Canonical SMILES: CN(C(=O)CSc1ncccn1)Cc1cn[nH]c1c1ccc(cc1)F
• InChI: InChI=1S/C17H16FN5OS/c1-23(15(24)11-25-17-19-7-2-8-20-17)10-13-9-21-22-16(13)12-3-5-14(18)6-4-12/h2-9H,10-11H2,1H3,(H,21,22)
• InChIKey: HDNUFBXXIRPJBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-(pyrimidin-2-ylsulfanyl)acetamide
• IUPAC传统名: N-{[3-(4-fluorophenyl)-2H-pyrazol-4-yl]methyl}-N-methyl-2-(pyrimidin-2-ylsulfanyl)acetamide
• 别名: N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-(pyrimidin-2-ylthio)acetamide

理论计算性质

JChem

• Acid pKa: 11.587795
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9022164
• LogD (pH = 7.4): 1.9023535
• Log P: 1.9023831
• 摩尔折射率: 96.8051 cm^3
• 极化性: 37.187946 Å^3
• 极化表面积: 74.77 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: 1.67
• LOG S: -3.23
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6