N-[2-(4-hydroxyphenyl)-2-oxoethyl]-N,3-dimethyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 481406
• 分子式: C14H15N3O3
• 平均质量: 273.2872
• 单一同位素质量: 273.11134136
• SMILES: c1(C(=O)N(CC(=O)c2ccc(cc2)O)C)[nH]nc(c1)C
• Canonical SMILES: Oc1ccc(cc1)C(=O)CN(C(=O)c1[nH]nc(c1)C)C
• InChI: InChI=1S/C14H15N3O3/c1-9-7-12(16-15-9)14(20)17(2)8-13(19)10-3-5-11(18)6-4-10/h3-7,18H,8H2,1-2H3,(H,15,16)
• InChIKey: MULDGZGXRXGVOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-hydroxyphenyl)-2-oxoethyl]-N,3-dimethyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(4-hydroxyphenyl)-2-oxoethyl]-N,5-dimethyl-2H-pyrazole-3-carboxamide
• 别名: N-[2-(4-hydroxyphenyl)-2-oxoethyl]-N,3-dimethyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 7.7258816
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.55273056
• LogD (pH = 7.4): 0.38838068
• Log P: 0.55545056
• 摩尔折射率: 74.9688 cm^3
• 极化性: 27.552103 Å^3
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.03
• LOG S: -1.95
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 4