1-(2-{[2-(3-ethyl-1,2-oxazol-5-yl)-1H-imidazol-1-yl]methyl}phenyl)-1H-1,2,4-triazole

• ChemBase编号: 588265
• 分子式: C17H16N6O
• 平均质量: 320.34854
• 单一同位素质量: 320.13855916
• SMILES: c1(c2n(Cc3c(n4ncnc4)cccc3)ccn2)onc(c1)CC
• Canonical SMILES: CCc1noc(c1)c1nccn1Cc1ccccc1n1cncn1
• InChI: InChI=1S/C17H16N6O/c1-2-14-9-16(24-21-14)17-19-7-8-22(17)10-13-5-3-4-6-15(13)23-12-18-11-20-23/h3-9,11-12H,2,10H2,1H3
• InChIKey: IOXVMEDLDVXQKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3025212
• LogD (pH = 7.4): 2.342902
• Log P: 2.3434467
• 摩尔折射率: 101.6974 cm^3
• 极化性: 34.55969 Å^3
• 极化表面积: 74.56 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: 5
• 质子供体: 0
• Log P: 1.04
• LOG S: -2.42
• 极化表面积: 74.56 Å^2
• 可自由旋转的化学键: 5