(2E)-N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methyl-3-phenylprop-2-enamide

• ChemBase编号: 531735
• 分子式: C18H23N3O
• 平均质量: 297.39472
• 单一同位素质量: 297.18411237
• SMILES: n1c(cc([nH]1)CN(C(=O)/C=C/c1ccccc1)C)C(C)(C)C
• Canonical SMILES: CN(C(=O)/C=C/c1ccccc1)Cc1[nH]nc(c1)C(C)(C)C
• InChI: InChI=1S/C18H23N3O/c1-18(2,3)16-12-15(19-20-16)13-21(4)17(22)11-10-14-8-6-5-7-9-14/h5-12H,13H2,1-4H3,(H,19,20)/b11-10+
• InChIKey: HILKTVSLFWGXFO-ZHACJKMWSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methyl-3-phenylprop-2-enamide
• IUPAC传统名: (2E)-N-[(5-tert-butyl-2H-pyrazol-3-yl)methyl]-N-methyl-3-phenylprop-2-enamide
• 别名: (2E)-N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methyl-3-phenylacrylamide

理论计算性质

JChem

• Acid pKa: 14.413282
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.655498
• LogD (pH = 7.4): 3.6560535
• Log P: 3.6560607
• 摩尔折射率: 91.1469 cm^3
• 极化性: 34.268925 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 3.1
• LOG S: -4.02
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5