1-(4-methoxyphenyl)-5-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole

• ChemBase编号: 458125
• 分子式: C17H17N7O2
• 平均质量: 351.36258
• 单一同位素质量: 351.14437282
• SMILES: c1(n(nc(n1)Cn1ncnc1)c1ccc(cc1)OC)Cc1onc(c1)C
• Canonical SMILES: COc1ccc(cc1)n1nc(nc1Cc1onc(c1)C)Cn1cncn1
• InChI: InChI=1S/C17H17N7O2/c1-12-7-15(26-22-12)8-17-20-16(9-23-11-18-10-19-23)21-24(17)13-3-5-14(25-2)6-4-13/h3-7,10-11H,8-9H2,1-2H3
• InChIKey: JMQXYVWOSJNFHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-5-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole
• IUPAC传统名: 1-(4-methoxyphenyl)-5-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazole
• 别名: 1-(4-methoxyphenyl)-5-[(3-methylisoxazol-5-yl)methyl]-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.4651494
• LogD (pH = 7.4): 1.4653945
• Log P: 1.4653976
• 摩尔折射率: 107.3314 cm^3
• 极化性: 35.458992 Å^3
• 极化表面积: 96.68 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: 7
• 质子供体: 0
• Log P: 0.91
• LOG S: -2.54
• 极化表面积: 96.68 Å^2
• 可自由旋转的化学键: 6