5-[2-(1-methyl-1H-imidazol-2-yl)phenyl]-3-(2-phenylethyl)-1H-1,2,4-triazole

• ChemBase编号: 361720
• 分子式: C20H19N5
• 平均质量: 329.39836
• 单一同位素质量: 329.16404563
• SMILES: c1(nc(n[nH]1)CCc1ccccc1)c1c(c2n(ccn2)C)cccc1
• Canonical SMILES: Cn1ccnc1c1ccccc1c1[nH]nc(n1)CCc1ccccc1
• InChI: InChI=1S/C20H19N5/c1-25-14-13-21-20(25)17-10-6-5-9-16(17)19-22-18(23-24-19)12-11-15-7-3-2-4-8-15/h2-10,13-14H,11-12H2,1H3,(H,22,23,24)
• InChIKey: DPTMFPLOEQBPLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(1-methyl-1H-imidazol-2-yl)phenyl]-3-(2-phenylethyl)-1H-1,2,4-triazole
• IUPAC传统名: 3-[2-(1-methylimidazol-2-yl)phenyl]-5-(2-phenylethyl)-2H-1,2,4-triazole
• 别名: 5-[2-(1-methyl-1H-imidazol-2-yl)phenyl]-3-(2-phenylethyl)-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 8.29194
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.0226326
• LogD (pH = 7.4): 4.491496
• Log P: 4.558272
• 摩尔折射率: 120.9215 cm^3
• 极化性: 38.530396 Å^3
• 极化表面积: 59.39 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: 1
• Log P: 3.38
• LOG S: -4.49
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5