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

• ChemBase编号: 789629
• 分子式: C20H21FN4O
• 平均质量: 352.4053432
• 单一同位素质量: 352.16993953
• SMILES: n1(nccc1)c1c(CNC(=O)C(c2ccc(cc2)F)N(C)C)cccc1
• Canonical SMILES: Fc1ccc(cc1)C(C(=O)NCc1ccccc1n1cccn1)N(C)C
• InChI: InChI=1S/C20H21FN4O/c1-24(2)19(15-8-10-17(21)11-9-15)20(26)22-14-16-6-3-4-7-18(16)25-13-5-12-23-25/h3-13,19H,14H2,1-2H3,(H,22,26)
• InChIKey: VITPSNJSJQUNNZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.506671
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.451377
• LogD (pH = 7.4): 2.824721
• Log P: 2.9743092
• 摩尔折射率: 100.3402 cm^3
• 极化性: 38.582718 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: 3.17
• LOG S: -4.48
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6