5-methyl-3-(4-{[4-(1,3-thiazol-2-yl)-1H-1,2,3-triazol-1-yl]methyl}phenyl)-1,2,4-oxadiazole

• ChemBase编号: 596690
• 分子式: C15H12N6OS
• 平均质量: 324.36038
• 单一同位素质量: 324.07933003
• SMILES: c1(nnn(c1)Cc1ccc(c2nc(on2)C)cc1)c1nccs1
• Canonical SMILES: Cc1onc(n1)c1ccc(cc1)Cn1nnc(c1)c1nccs1
• InChI: InChI=1S/C15H12N6OS/c1-10-17-14(19-22-10)12-4-2-11(3-5-12)8-21-9-13(18-20-21)15-16-6-7-23-15/h2-7,9H,8H2,1H3
• InChIKey: OZFAVEADVMTZMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.944793
• LogD (pH = 7.4): 2.9448192
• Log P: 2.9448195
• 摩尔折射率: 118.3369 cm^3
• 极化性: 32.859844 Å^3
• 极化表面积: 82.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.47
• LOG S: -3.67
• 极化表面积: 82.52 Å^2
• 可自由旋转的化学键: 4