1-ethenyl-N-[2-(4-hydroxyphenyl)-2-oxoethyl]-N-methyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 462170
• 分子式: C15H15N3O3
• 平均质量: 285.2979
• 单一同位素质量: 285.11134136
• SMILES: c1(C(=O)N(CC(=O)c2ccc(cc2)O)C)cn(nc1)C=C
• Canonical SMILES: C=Cn1ncc(c1)C(=O)N(CC(=O)c1ccc(cc1)O)C
• InChI: InChI=1S/C15H15N3O3/c1-3-18-9-12(8-16-18)15(21)17(2)10-14(20)11-4-6-13(19)7-5-11/h3-9,19H,1,10H2,2H3
• InChIKey: YJGKBOYLGSCKJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethenyl-N-[2-(4-hydroxyphenyl)-2-oxoethyl]-N-methyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-ethenyl-N-[2-(4-hydroxyphenyl)-2-oxoethyl]-N-methylpyrazole-4-carboxamide
• 别名: N-[2-(4-hydroxyphenyl)-2-oxoethyl]-N-methyl-1-vinyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 7.729209
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1298859
• LogD (pH = 7.4): 0.9668859
• Log P: 1.1324297
• 摩尔折射率: 89.408 cm^3
• 极化性: 29.286558 Å^3
• 极化表面积: 75.43 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: 4
• 质子供体: 1
• Log P: 0.42
• LOG S: -1.06
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5