N-[3-hydroxy-1-(4-methylphenyl)propyl]-2-(1H-1,2,4-triazol-3-yl)benzamide

• ChemBase编号: 696098
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: C(=O)(c1c(c2nc[nH]n2)cccc1)NC(c1ccc(cc1)C)CCO
• Canonical SMILES: OCCC(c1ccc(cc1)C)NC(=O)c1ccccc1c1nc[nH]n1
• InChI: InChI=1S/C19H20N4O2/c1-13-6-8-14(9-7-13)17(10-11-24)22-19(25)16-5-3-2-4-15(16)18-20-12-21-23-18/h2-9,12,17,24H,10-11H2,1H3,(H,22,25)(H,20,21,23)
• InChIKey: LEPRTEUIMQSIFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-hydroxy-1-(4-methylphenyl)propyl]-2-(1H-1,2,4-triazol-3-yl)benzamide
• IUPAC传统名: N-[3-hydroxy-1-(4-methylphenyl)propyl]-2-(1H-1,2,4-triazol-3-yl)benzamide
• 别名: N-[3-hydroxy-1-(4-methylphenyl)propyl]-2-(1H-1,2,4-triazol-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 8.828447
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.6435347
• LogD (pH = 7.4): 2.6281743
• Log P: 2.643774
• 摩尔折射率: 108.7874 cm^3
• 极化性: 36.863316 Å^3
• 极化表面积: 90.9 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: 1.9
• LOG S: -3.28
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 6