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

• ChemBase编号: 767320
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)NC(COc1ccc(cc1)C)C
• Canonical SMILES: CC(NC(=O)c1[nH]nc(c1)c1ccc(cc1)O)COc1ccc(cc1)C
• InChI: InChI=1S/C20H21N3O3/c1-13-3-9-17(10-4-13)26-12-14(2)21-20(25)19-11-18(22-23-19)15-5-7-16(24)8-6-15/h3-11,14,24H,12H2,1-2H3,(H,21,25)(H,22,23)
• InChIKey: BADGVQNMVYSIBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-hydroxyphenyl)-N-[1-(4-methylphenoxy)propan-2-yl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(4-hydroxyphenyl)-N-[1-(4-methylphenoxy)propan-2-yl]-2H-pyrazole-3-carboxamide
• 别名: 3-(4-hydroxyphenyl)-N-[1-methyl-2-(4-methylphenoxy)ethyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.147325
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.575185
• LogD (pH = 7.4): 3.5676918
• Log P: 3.5753038
• 摩尔折射率: 100.3553 cm^3
• 极化性: 39.086353 Å^3
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.29
• LOG S: -3.14
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 6