N-ethyl-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-[(2-methylprop-2-en-1-yl)oxy]benzamide

• ChemBase编号: 424352
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(cn(nc1)CC)CN(C(=O)c1ccc(OCC(=C)C)cc1)CC
• Canonical SMILES: CCN(C(=O)c1ccc(cc1)OCC(=C)C)Cc1cnn(c1)CC
• InChI: InChI=1S/C19H25N3O2/c1-5-21(12-16-11-20-22(6-2)13-16)19(23)17-7-9-18(10-8-17)24-14-15(3)4/h7-11,13H,3,5-6,12,14H2,1-2,4H3
• InChIKey: BBHPZDXOKNOVIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-[(2-methylprop-2-en-1-yl)oxy]benzamide
• IUPAC传统名: N-ethyl-N-[(1-ethylpyrazol-4-yl)methyl]-4-[(2-methylprop-2-en-1-yl)oxy]benzamide
• 别名: N-ethyl-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-[(2-methylprop-2-en-1-yl)oxy]benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.954052
• LogD (pH = 7.4): 2.9541261
• Log P: 2.954127
• 摩尔折射率: 107.8509 cm^3
• 极化性: 36.48384 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.36
• LOG S: -4.46
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 8