N-ethyl-3,5-dimethyl-N-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-1H-pyrazole-4-carboxamide

• ChemBase编号: 714473
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c1(C(=O)N(Cc2c(OCC=C)cccc2)CC)c([nH]nc1C)C
• Canonical SMILES: C=CCOc1ccccc1CN(C(=O)c1c(C)n[nH]c1C)CC
• InChI: InChI=1S/C18H23N3O2/c1-5-11-23-16-10-8-7-9-15(16)12-21(6-2)18(22)17-13(3)19-20-14(17)4/h5,7-10H,1,6,11-12H2,2-4H3,(H,19,20)
• InChIKey: WZZOEPAIGHGGOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-3,5-dimethyl-N-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-ethyl-3,5-dimethyl-N-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-1H-pyrazole-4-carboxamide
• 别名: N-[2-(allyloxy)benzyl]-N-ethyl-3,5-dimethyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.378499
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5605516
• LogD (pH = 7.4): 2.5612006
• Log P: 2.5612133
• 摩尔折射率: 93.3455 cm^3
• 极化性: 34.572777 Å^3
• 极化表面积: 58.22 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: 1
• Log P: 3.29
• LOG S: -4.3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 7