N-[3-hydroxy-1-(4-methylphenyl)propyl]-4-(1H-pyrazol-3-yl)benzamide

• ChemBase编号: 543792
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: C(=O)(NC(c1ccc(cc1)C)CCO)c1ccc(c2n[nH]cc2)cc1
• Canonical SMILES: OCCC(c1ccc(cc1)C)NC(=O)c1ccc(cc1)c1cc[nH]n1
• InChI: InChI=1S/C20H21N3O2/c1-14-2-4-15(5-3-14)18(11-13-24)22-20(25)17-8-6-16(7-9-17)19-10-12-21-23-19/h2-10,12,18,24H,11,13H2,1H3,(H,21,23)(H,22,25)
• InChIKey: HAXZJOSMJRMRCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-hydroxy-1-(4-methylphenyl)propyl]-4-(1H-pyrazol-3-yl)benzamide
• IUPAC传统名: N-[3-hydroxy-1-(4-methylphenyl)propyl]-4-(1H-pyrazol-3-yl)benzamide
• 别名: N-[3-hydroxy-1-(4-methylphenyl)propyl]-4-(1H-pyrazol-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.415455
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.0521922
• LogD (pH = 7.4): 3.0523393
• Log P: 3.0523412
• 摩尔折射率: 98.9664 cm^3
• 极化性: 38.43063 Å^3
• 极化表面积: 78.01 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: 3
• 质子供体: 3
• Log P: 2.85
• LOG S: -4.08
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 6