3-{1-[2-(3-phenyl-1,2-oxazol-5-yl)-1H-imidazol-1-yl]ethyl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 855190
• 分子式: C16H14N6O2
• 平均质量: 322.32136
• 单一同位素质量: 322.11782372
• SMILES: c1(c2n(C(c3[nH]c(=O)[nH]n3)C)ccn2)cc(no1)c1ccccc1
• Canonical SMILES: O=c1[nH]nc([nH]1)C(n1ccnc1c1onc(c1)c1ccccc1)C
• InChI: InChI=1S/C16H14N6O2/c1-10(14-18-16(23)20-19-14)22-8-7-17-15(22)13-9-12(21-24-13)11-5-3-2-4-6-11/h2-10H,1H3,(H2,18,19,20,23)
• InChIKey: JJUHYSKYPQPUGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(3-phenyl-1,2-oxazol-5-yl)-1H-imidazol-1-yl]ethyl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-{1-[2-(3-phenyl-1,2-oxazol-5-yl)imidazol-1-yl]ethyl}-2,4-dihydro-1,2,4-triazol-3-one
• 别名: 5-{1-[2-(3-phenylisoxazol-5-yl)-1H-imidazol-1-yl]ethyl}-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 8.344296
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.094309
• LogD (pH = 7.4): 2.0875282
• Log P: 2.1310792
• 摩尔折射率: 96.1952 cm^3
• 极化性: 34.07264 Å^3
• 极化表面积: 97.34 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: 5
• 质子供体: 2
• Log P: -0.51
• LOG S: -2.42
• 极化表面积: 105.39 Å^2
• 可自由旋转的化学键: 4