2-(benzyloxy)-N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methylacetamide

• ChemBase编号: 822704
• 分子式: C20H20FN3O2
• 平均质量: 353.3901032
• 单一同位素质量: 353.15395512
• SMILES: n1(ncc(c1)CN(C(=O)COCc1ccccc1)C)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1)CN(C(=O)COCc1ccccc1)C
• InChI: InChI=1S/C20H20FN3O2/c1-23(20(25)15-26-14-16-5-3-2-4-6-16)12-17-11-22-24(13-17)19-9-7-18(21)8-10-19/h2-11,13H,12,14-15H2,1H3
• InChIKey: GBJBGRZOHJGERT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(benzyloxy)-N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methylacetamide
• IUPAC传统名: 2-(benzyloxy)-N-{[1-(4-fluorophenyl)pyrazol-4-yl]methyl}-N-methylacetamide
• 别名: 2-(benzyloxy)-N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 19.794659
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9203775
• LogD (pH = 7.4): 2.9204085
• Log P: 2.920409
• 摩尔折射率: 98.516 cm^3
• 极化性: 37.75019 Å^3
• 极化表面积: 47.36 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: 3.04
• LOG S: -4.37
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7