2-[3-(difluoromethyl)-5-methyl-1H-pyrazol-1-yl]-N-ethyl-N-{[3-(prop-2-en-1-yloxy)phenyl]methyl}acetamide

• ChemBase编号: 499921
• 分子式: C19H23F2N3O2
• 平均质量: 363.4016264
• 单一同位素质量: 363.17583343
• SMILES: n1(nc(cc1C)C(F)F)CC(=O)N(Cc1cc(OCC=C)ccc1)CC
• Canonical SMILES: C=CCOc1cccc(c1)CN(C(=O)Cn1nc(cc1C)C(F)F)CC
• InChI: InChI=1S/C19H23F2N3O2/c1-4-9-26-16-8-6-7-15(11-16)12-23(5-2)18(25)13-24-14(3)10-17(22-24)19(20)21/h4,6-8,10-11,19H,1,5,9,12-13H2,2-3H3
• InChIKey: YBLOEIUMCPEQJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(difluoromethyl)-5-methyl-1H-pyrazol-1-yl]-N-ethyl-N-{[3-(prop-2-en-1-yloxy)phenyl]methyl}acetamide
• IUPAC传统名: 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-ethyl-N-{[3-(prop-2-en-1-yloxy)phenyl]methyl}acetamide
• 别名: N-[3-(allyloxy)benzyl]-2-[3-(difluoromethyl)-5-methyl-1H-pyrazol-1-yl]-N-ethylacetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.919951
• LogD (pH = 7.4): 2.9199636
• Log P: 2.9199638
• 摩尔折射率: 107.5287 cm^3
• 极化性: 36.14358 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.18
• LOG S: -4.57
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 8