N-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-N-methyl-3-[(2-methylprop-2-en-1-yl)oxy]benzamide

• ChemBase编号: 709204
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(c(n(nc1)CC)C)CN(C(=O)c1cc(OCC(=C)C)ccc1)C
• Canonical SMILES: CCn1ncc(c1C)CN(C(=O)c1cccc(c1)OCC(=C)C)C
• InChI: InChI=1S/C19H25N3O2/c1-6-22-15(4)17(11-20-22)12-21(5)19(23)16-8-7-9-18(10-16)24-13-14(2)3/h7-11H,2,6,12-13H2,1,3-5H3
• InChIKey: BZKIFPOZXBOTOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-N-methyl-3-[(2-methylprop-2-en-1-yl)oxy]benzamide
• IUPAC传统名: N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-methyl-3-[(2-methylprop-2-en-1-yl)oxy]benzamide
• 别名: N-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-N-methyl-3-[(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): 2.7966564
• LogD (pH = 7.4): 2.7968776
• Log P: 2.7968805
• 摩尔折射率: 108.252 cm^3
• 极化性: 36.405544 Å^3
• 极化表面积: 47.36 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: 3.05
• LOG S: -4.19
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7