N-{2-methyl-5-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]phenyl}butanamide

• ChemBase编号: 611855
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: n1c([nH]nc1CCc1ccccc1)c1cc(NC(=O)CCC)c(cc1)C
• Canonical SMILES: CCCC(=O)Nc1cc(ccc1C)c1[nH]nc(n1)CCc1ccccc1
• InChI: InChI=1S/C21H24N4O/c1-3-7-20(26)22-18-14-17(12-10-15(18)2)21-23-19(24-25-21)13-11-16-8-5-4-6-9-16/h4-6,8-10,12,14H,3,7,11,13H2,1-2H3,(H,22,26)(H,23,24,25)
• InChIKey: CTXWPLXNYMWOQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-methyl-5-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]phenyl}butanamide
• IUPAC传统名: N-{2-methyl-5-[5-(2-phenylethyl)-2H-1,2,4-triazol-3-yl]phenyl}butanamide
• 别名: N-{2-methyl-5-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]phenyl}butanamide

理论计算性质

JChem

• Acid pKa: 8.762285
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 5.3260727
• LogD (pH = 7.4): 5.308466
• Log P: 5.326397
• 摩尔折射率: 117.1005 cm^3
• 极化性: 39.98087 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.64
• LOG S: -5.7
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7