N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-(dimethylamino)-2-(2-fluorophenyl)-N-methylacetamide

• ChemBase编号: 786615
• 分子式: C19H27FN4O
• 平均质量: 346.4422832
• 单一同位素质量: 346.21688972
• SMILES: C(=O)(C(c1c(F)cccc1)N(C)C)N(Cc1cc(n[nH]1)C(C)(C)C)C
• Canonical SMILES: CN(C(c1ccccc1F)C(=O)N(Cc1[nH]nc(c1)C(C)(C)C)C)C
• InChI: InChI=1S/C19H27FN4O/c1-19(2,3)16-11-13(21-22-16)12-24(6)18(25)17(23(4)5)14-9-7-8-10-15(14)20/h7-11,17H,12H2,1-6H3,(H,21,22)
• InChIKey: DIKFZGWHYJGBNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-(dimethylamino)-2-(2-fluorophenyl)-N-methylacetamide
• IUPAC传统名: N-[(5-tert-butyl-2H-pyrazol-3-yl)methyl]-2-(dimethylamino)-2-(2-fluorophenyl)-N-methylacetamide
• 别名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-(dimethylamino)-2-(2-fluorophenyl)-N-methylacetamide

理论计算性质

Provided by Chembridge

• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1
• Log P: 3.13
• LOG S: -4.4

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.413502
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3943872
• LogD (pH = 7.4): 3.233266
• Log P: 3.2672584
• 摩尔折射率: 98.734 cm^3
• 极化性: 37.447 Å^3
• 极化表面积: 52.23 Å^2