N-{1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-2-(pyridin-2-ylsulfanyl)acetamide

• ChemBase编号: 820521
• 分子式: C19H19FN4OS
• 平均质量: 370.4437632
• 单一同位素质量: 370.12636047
• SMILES: n1(c(c(cn1)C(NC(=O)CSc1ncccc1)C)C)c1cc(F)ccc1
• Canonical SMILES: O=C(NC(c1cnn(c1C)c1cccc(c1)F)C)CSc1ccccn1
• InChI: InChI=1S/C19H19FN4OS/c1-13(23-18(25)12-26-19-8-3-4-9-21-19)17-11-22-24(14(17)2)16-7-5-6-15(20)10-16/h3-11,13H,12H2,1-2H3,(H,23,25)
• InChIKey: UYFOMQXGMJHWPI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.304845
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1278188
• LogD (pH = 7.4): 3.1307232
• Log P: 3.130761
• 摩尔折射率: 102.6838 cm^3
• 极化性: 39.151474 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 2.75
• LOG S: -4.25
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6