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

• ChemBase编号: 729402
• 分子式: C20H20F2N4O
• 平均质量: 370.3958064
• 单一同位素质量: 370.16051772
• SMILES: n1(ncc(c1)CNC(=O)C(c1ccc(cc1)F)N(C)C)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1)CNC(=O)C(c1ccc(cc1)F)N(C)C
• InChI: InChI=1S/C20H20F2N4O/c1-25(2)19(15-3-5-16(21)6-4-15)20(27)23-11-14-12-24-26(13-14)18-9-7-17(22)8-10-18/h3-10,12-13,19H,11H2,1-2H3,(H,23,27)
• InChIKey: NPXHKNOACLUBBL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.820825
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5941046
• LogD (pH = 7.4): 2.9674141
• Log P: 3.117011
• 摩尔折射率: 100.5566 cm^3
• 极化性: 38.25239 Å^3
• 极化表面积: 50.16 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: 3.02
• LOG S: -4.48
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6