2-(dimethylamino)-2-(3-fluorophenyl)-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]acetamide

• ChemBase编号: 516365
• 分子式: C20H21FN4O
• 平均质量: 352.4053432
• 单一同位素质量: 352.16993953
• SMILES: c1(c(n[nH]c1)c1ccccc1)CNC(=O)C(c1cc(F)ccc1)N(C)C
• Canonical SMILES: Fc1cccc(c1)C(C(=O)NCc1c[nH]nc1c1ccccc1)N(C)C
• InChI: InChI=1S/C20H21FN4O/c1-25(2)19(15-9-6-10-17(21)11-15)20(26)22-12-16-13-23-24-18(16)14-7-4-3-5-8-14/h3-11,13,19H,12H2,1-2H3,(H,22,26)(H,23,24)
• InChIKey: ZSGMKBKXIDADTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]acetamide
• 别名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.728919
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8074251
• LogD (pH = 7.4): 3.1052756
• Log P: 3.2257504
• 摩尔折射率: 100.4301 cm^3
• 极化性: 39.263924 Å^3
• 极化表面积: 61.02 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: 2
• Log P: 3.01
• LOG S: -4.34
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6