5-(dimethyl-1,2-oxazol-4-yl)-1-(2-phenylethyl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole

• ChemBase编号: 708775
• 分子式: C18H19N7O
• 平均质量: 349.38976
• 单一同位素质量: 349.16510826
• SMILES: c1(c2c(onc2C)C)nc(nn1CCc1ccccc1)Cn1ncnc1
• Canonical SMILES: Cc1onc(c1c1nc(nn1CCc1ccccc1)Cn1ncnc1)C
• InChI: InChI=1S/C18H19N7O/c1-13-17(14(2)26-23-13)18-21-16(10-24-12-19-11-20-24)22-25(18)9-8-15-6-4-3-5-7-15/h3-7,11-12H,8-10H2,1-2H3
• InChIKey: CNWCXFGBDGSWFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(dimethyl-1,2-oxazol-4-yl)-1-(2-phenylethyl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole
• IUPAC传统名: 5-(dimethyl-1,2-oxazol-4-yl)-1-(2-phenylethyl)-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazole
• 别名: 5-(3,5-dimethylisoxazol-4-yl)-1-(2-phenylethyl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3279343
• LogD (pH = 7.4): 2.3281631
• Log P: 2.328166
• 摩尔折射率: 131.9887 cm^3
• 极化性: 36.46091 Å^3
• 极化表面积: 87.45 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: 6
• 质子供体: 0
• Log P: 1.87
• LOG S: -3.35
• 极化表面积: 87.45 Å^2
• 可自由旋转的化学键: 6