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

• ChemBase编号: 731200
• 分子式: C20H15N7O
• 平均质量: 369.3794
• 单一同位素质量: 369.13380814
• SMILES: c1(nc(no1)c1ccccc1)c1n(c2ccc(c3nnc([nH]3)C)cc2)ccn1
• Canonical SMILES: Cc1nnc([nH]1)c1ccc(cc1)n1ccnc1c1onc(n1)c1ccccc1
• InChI: InChI=1S/C20H15N7O/c1-13-22-17(25-24-13)15-7-9-16(10-8-15)27-12-11-21-19(27)20-23-18(26-28-20)14-5-3-2-4-6-14/h2-12H,1H3,(H,22,24,25)
• InChIKey: XPCYDNKIZXBSGS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.680053
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3431222
• LogD (pH = 7.4): 3.347427
• Log P: 3.3476832
• 摩尔折射率: 157.8139 cm^3
• 极化性: 40.382076 Å^3
• 极化表面积: 98.31 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: 1
• Log P: 3.19
• LOG S: -4.61
• 极化表面积: 98.31 Å^2
• 可自由旋转的化学键: 4