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

• ChemBase编号: 622081
• 分子式: C18H25FN4O
• 平均质量: 332.4157032
• 单一同位素质量: 332.20123966
• SMILES: C(=O)(C(c1c(F)cccc1)N(C)C)N(Cc1cn(nc1)CC)CC
• Canonical SMILES: CCN(C(=O)C(c1ccccc1F)N(C)C)Cc1cnn(c1)CC
• InChI: InChI=1S/C18H25FN4O/c1-5-22(12-14-11-20-23(6-2)13-14)18(24)17(21(3)4)15-9-7-8-10-16(15)19/h7-11,13,17H,5-6,12H2,1-4H3
• InChIKey: VPNVVWDTFXHDPI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.381601
• LogD (pH = 7.4): 2.2196863
• Log P: 2.2536428
• 摩尔折射率: 105.2758 cm^3
• 极化性: 35.608105 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.36
• LOG S: -3.64
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7