3-(4-hydroxyphenyl)-N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]benzamide

• ChemBase编号: 344479
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: n1[nH]c(cc1C)CC(NC(=O)c1cc(c2ccc(cc2)O)ccc1)C
• Canonical SMILES: CC(Cc1[nH]nc(c1)C)NC(=O)c1cccc(c1)c1ccc(cc1)O
• InChI: InChI=1S/C20H21N3O2/c1-13(10-18-11-14(2)22-23-18)21-20(25)17-5-3-4-16(12-17)15-6-8-19(24)9-7-15/h3-9,11-13,24H,10H2,1-2H3,(H,21,25)(H,22,23)
• InChIKey: ZEPIZKQRQGTSJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-hydroxyphenyl)-N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]benzamide
• IUPAC传统名: 3-(4-hydroxyphenyl)-N-[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]benzamide
• 别名: 4'-hydroxy-N-[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]biphenyl-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.8618965
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.9464414
• LogD (pH = 7.4): 2.9462807
• Log P: 2.9477854
• 摩尔折射率: 99.2034 cm^3
• 极化性: 38.40657 Å^3
• 极化表面积: 78.01 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: 3
• 质子供体: 3
• Log P: 2.69
• LOG S: -3.37
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 5