N-ethyl-N-[2-(2-fluorophenoxy)ethyl]-2-(trimethyl-1H-pyrazol-1-yl)acetamide

• ChemBase编号: 653377
• 分子式: C18H24FN3O2
• 平均质量: 333.4004632
• 单一同位素质量: 333.18525524
• SMILES: n1(nc(c(c1C)C)C)CC(=O)N(CCOc1c(F)cccc1)CC
• Canonical SMILES: CCN(C(=O)Cn1nc(c(c1C)C)C)CCOc1ccccc1F
• InChI: InChI=1S/C18H24FN3O2/c1-5-21(10-11-24-17-9-7-6-8-16(17)19)18(23)12-22-15(4)13(2)14(3)20-22/h6-9H,5,10-12H2,1-4H3
• InChIKey: AHZZTSLUBMGYGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[2-(2-fluorophenoxy)ethyl]-2-(trimethyl-1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-ethyl-N-[2-(2-fluorophenoxy)ethyl]-2-(trimethylpyrazol-1-yl)acetamide
• 别名: N-ethyl-N-[2-(2-fluorophenoxy)ethyl]-2-(3,4,5-trimethyl-1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5051632
• LogD (pH = 7.4): 2.5073826
• Log P: 2.507411
• 摩尔折射率: 102.9612 cm^3
• 极化性: 34.633125 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.47
• LOG S: -4.59
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7