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

• ChemBase编号: 385605
• 分子式: C16H21FN4O
• 平均质量: 304.3625432
• 单一同位素质量: 304.16993953
• SMILES: C(=O)(C(c1ccc(cc1)F)N(C)C)N(CCc1c[nH]nc1)C
• Canonical SMILES: CN(C(C(=O)N(CCc1c[nH]nc1)C)c1ccc(cc1)F)C
• InChI: InChI=1S/C16H21FN4O/c1-20(2)15(13-4-6-14(17)7-5-13)16(22)21(3)9-8-12-10-18-19-11-12/h4-7,10-11,15H,8-9H2,1-3H3,(H,18,19)
• InChIKey: AJKQXFJWIJPOEM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.295593
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.13717225
• LogD (pH = 7.4): 1.5413125
• Log P: 1.705012
• 摩尔折射率: 85.3176 cm^3
• 极化性: 32.014572 Å^3
• 极化表面积: 52.23 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: 1.63
• LOG S: -2.81
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6