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

• ChemBase编号: 469255
• 分子式: C16H21FN4O
• 平均质量: 304.3625432
• 单一同位素质量: 304.16993953
• SMILES: C(=O)(N(Cc1cn(nc1)C)C)C(c1ccc(cc1)F)N(C)C
• Canonical SMILES: CN(C(C(=O)N(Cc1cnn(c1)C)C)c1ccc(cc1)F)C
• InChI: InChI=1S/C16H21FN4O/c1-19(2)15(13-5-7-14(17)8-6-13)16(22)20(3)10-12-9-18-21(4)11-12/h5-9,11,15H,10H2,1-4H3
• InChIKey: IBQWVEPMPSXZCZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.027287768
• LogD (pH = 7.4): 1.3764797
• Log P: 1.5400268
• 摩尔折射率: 95.7786 cm^3
• 极化性: 31.93379 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.3
• LOG S: -2.53
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5