1-[2-(1H-imidazol-5-yl)ethyl]-5-(4-methyl-1,3-oxazol-5-yl)-3-(phenoxymethyl)-1H-1,2,4-triazole

• ChemBase编号: 693800
• 分子式: C18H18N6O2
• 平均质量: 350.37452
• 单一同位素质量: 350.14912385
• SMILES: c1(c2c(nco2)C)nc(nn1CCc1[nH]cnc1)COc1ccccc1
• Canonical SMILES: Cc1ncoc1c1nc(nn1CCc1cnc[nH]1)COc1ccccc1
• InChI: InChI=1S/C18H18N6O2/c1-13-17(26-12-21-13)18-22-16(10-25-15-5-3-2-4-6-15)23-24(18)8-7-14-9-19-11-20-14/h2-6,9,11-12H,7-8,10H2,1H3,(H,19,20)
• InChIKey: PJHBEPOJJAUCTM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.431996
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5570185
• LogD (pH = 7.4): 1.0826001
• Log P: 1.260006
• 摩尔折射率: 117.3123 cm^3
• 极化性: 36.347294 Å^3
• 极化表面积: 94.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.62
• LOG S: -3.13
• 极化表面积: 94.65 Å^2
• 可自由旋转的化学键: 7