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

• ChemBase编号: 679786
• 分子式: C20H21FN4O
• 平均质量: 352.4053432
• 单一同位素质量: 352.16993953
• SMILES: n1(nccc1)c1ccc(CNC(=O)C(c2c(F)cccc2)N(C)C)cc1
• Canonical SMILES: CN(C(c1ccccc1F)C(=O)NCc1ccc(cc1)n1cccn1)C
• InChI: InChI=1S/C20H21FN4O/c1-24(2)19(17-6-3-4-7-18(17)21)20(26)22-14-15-8-10-16(11-9-15)25-13-5-12-23-25/h3-13,19H,14H2,1-2H3,(H,22,26)
• InChIKey: GNUWIMRPYGJFLB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.148994
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.164851
• LogD (pH = 7.4): 2.9454522
• Log P: 2.9743092
• 摩尔折射率: 100.3402 cm^3
• 极化性: 38.58121 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: 2.97
• LOG S: -4.31
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6