N-[3-hydroxy-1-(4-methylphenyl)propyl]-3-(2-hydroxyphenyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 322527
• 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)c1c(O)cccc1)C(=O)NC(c1ccc(cc1)C)CCO
• Canonical SMILES: OCCC(c1ccc(cc1)C)NC(=O)c1[nH]nc(c1)c1ccccc1O
• InChI: InChI=1S/C20H21N3O3/c1-13-6-8-14(9-7-13)16(10-11-24)21-20(26)18-12-17(22-23-18)15-4-2-3-5-19(15)25/h2-9,12,16,24-25H,10-11H2,1H3,(H,21,26)(H,22,23)
• InChIKey: GTETYWWWPNWGDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-hydroxy-1-(4-methylphenyl)propyl]-3-(2-hydroxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[3-hydroxy-1-(4-methylphenyl)propyl]-5-(2-hydroxyphenyl)-2H-pyrazole-3-carboxamide
• 别名: N-[3-hydroxy-1-(4-methylphenyl)propyl]-3-(2-hydroxyphenyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.812974
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 2.668559
• LogD (pH = 7.4): 2.6524737
• Log P: 2.668777
• 摩尔折射率: 100.8248 cm^3
• 极化性: 39.032856 Å^3
• 极化表面积: 98.24 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: 4
• Log P: 1.4
• LOG S: -2.38
• 极化表面积: 98.24 Å^2
• 可自由旋转的化学键: 6