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

• ChemBase编号: 441794
• 分子式: C18H17FN4OS
• 平均质量: 356.4171832
• 单一同位素质量: 356.1107104
• SMILES: c1(c([nH]nc1)c1ccc(cc1)F)CN(C(=O)CSc1ccncc1)C
• Canonical SMILES: Fc1ccc(cc1)c1[nH]ncc1CN(C(=O)CSc1ccncc1)C
• InChI: InChI=1S/C18H17FN4OS/c1-23(17(24)12-25-16-6-8-20-9-7-16)11-14-10-21-22-18(14)13-2-4-15(19)5-3-13/h2-10H,11-12H2,1H3,(H,21,22)
• InChIKey: OAIPMFBMCRJVGO-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-(pyridin-4-ylsulfanyl)acetamide
• IUPAC传统名: N-{[3-(4-fluorophenyl)-2H-pyrazol-4-yl]methyl}-N-methyl-2-(pyridin-4-ylsulfanyl)acetamide
• 别名: N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-(pyridin-4-ylthio)acetamide

理论计算性质

JChem

• Acid pKa: 11.587795
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8273945
• LogD (pH = 7.4): 1.9279174
• Log P: 1.929435
• 摩尔折射率: 98.0379 cm^3
• 极化性: 38.03636 Å^3
• 极化表面积: 61.88 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: 2.16
• LOG S: -3.64
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6