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

• ChemBase编号: 854058
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N(CC(=O)c1ccc(cc1)O)C
• Canonical SMILES: Oc1ccc(cc1)C(=O)CN(C(=O)c1cc(nn1C)C(C)C)C
• InChI: InChI=1S/C17H21N3O3/c1-11(2)14-9-15(20(4)18-14)17(23)19(3)10-16(22)12-5-7-13(21)8-6-12/h5-9,11,21H,10H2,1-4H3
• InChIKey: ZFNCPIHPABHELI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-hydroxyphenyl)-2-oxoethyl]-N,1-dimethyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(4-hydroxyphenyl)-2-oxoethyl]-5-isopropyl-N,2-dimethylpyrazole-3-carboxamide
• 别名: N-[2-(4-hydroxyphenyl)-2-oxoethyl]-3-isopropyl-N,1-dimethyl-1H-pyrazole-5-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 7.7292066
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9200379
• LogD (pH = 7.4): 1.7571032
• Log P: 1.9226488
• 摩尔折射率: 99.3862 cm^3
• 极化性: 32.975548 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: 0.76
• LOG S: -1.57
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5