N-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetamide

• ChemBase编号: 448007
• 分子式: C16H16FN5O2
• 平均质量: 329.3289432
• 单一同位素质量: 329.128803
• SMILES: c1(c(=O)[nH][nH]c1C)CC(=O)NCc1cn(nc1)c1cc(F)ccc1
• Canonical SMILES: O=C(Cc1c(C)[nH][nH]c1=O)NCc1cnn(c1)c1cccc(c1)F
• InChI: InChI=1S/C16H16FN5O2/c1-10-14(16(24)21-20-10)6-15(23)18-7-11-8-19-22(9-11)13-4-2-3-12(17)5-13/h2-5,8-9H,6-7H2,1H3,(H,18,23)(H2,20,21,24)
• InChIKey: XUAJBZZCJDNSKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetamide
• IUPAC传统名: N-{[1-(3-fluorophenyl)pyrazol-4-yl]methyl}-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide
• 别名: N-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 7.918762
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.28326237
• LogD (pH = 7.4): 0.17773247
• Log P: 0.28484765
• 摩尔折射率: 97.9938 cm^3
• 极化性: 32.58912 Å^3
• 极化表面积: 88.05 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: 3
• 质子供体: 3
• Log P: 1.26
• LOG S: -2.68
• 极化表面积: 95.57 Å^2
• 可自由旋转的化学键: 5