N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}but-3-enamide

• ChemBase编号: 376564
• 分子式: C17H21N3O
• 平均质量: 283.36814
• 单一同位素质量: 283.16846231
• SMILES: n1(c(c(cn1)C(NC(=O)CC=C)C)C)c1c(C)cccc1
• Canonical SMILES: C=CCC(=O)NC(c1cnn(c1C)c1ccccc1C)C
• InChI: InChI=1S/C17H21N3O/c1-5-8-17(21)19-13(3)15-11-18-20(14(15)4)16-10-7-6-9-12(16)2/h5-7,9-11,13H,1,8H2,2-4H3,(H,19,21)
• InChIKey: ISOBTPQTTHZKFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}but-3-enamide
• IUPAC传统名: N-{1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethyl}but-3-enamide
• 别名: N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}-3-butenamide

理论计算性质

JChem

• Acid pKa: 15.587263
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9742599
• LogD (pH = 7.4): 2.9743524
• Log P: 2.9743536
• 摩尔折射率: 86.2186 cm^3
• 极化性: 32.96033 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.81
• LOG S: -4.36
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5