4-(4-fluorophenyl)-N-methyl-4-oxo-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}butanamide

• ChemBase编号: 543814
• 分子式: C21H20FN3O2
• 平均质量: 365.4008032
• 单一同位素质量: 365.15395512
• SMILES: n1(nccc1)c1cc(CN(C(=O)CCC(=O)c2ccc(cc2)F)C)ccc1
• Canonical SMILES: Fc1ccc(cc1)C(=O)CCC(=O)N(Cc1cccc(c1)n1cccn1)C
• InChI: InChI=1S/C21H20FN3O2/c1-24(15-16-4-2-5-19(14-16)25-13-3-12-23-25)21(27)11-10-20(26)17-6-8-18(22)9-7-17/h2-9,12-14H,10-11,15H2,1H3
• InChIKey: OIBLRPPOEPXDPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-fluorophenyl)-N-methyl-4-oxo-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}butanamide
• IUPAC传统名: 4-(4-fluorophenyl)-N-methyl-4-oxo-N-{[3-(pyrazol-1-yl)phenyl]methyl}butanamide
• 别名: 4-(4-fluorophenyl)-N-methyl-4-oxo-N-[3-(1H-pyrazol-1-yl)benzyl]butanamide

理论计算性质

JChem

• Acid pKa: 15.01325
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.949102
• LogD (pH = 7.4): 2.9491584
• Log P: 2.9491591
• 摩尔折射率: 102.1604 cm^3
• 极化性: 38.95591 Å^3
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.66
• LOG S: -4.14
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 7