1-(dimethyl-1,2-oxazol-4-yl)-3-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]urea

• ChemBase编号: 343511
• 分子式: C12H18N6O2
• 平均质量: 278.31032
• 单一同位素质量: 278.14912385
• SMILES: c1(c(onc1C)C)NC(=O)NC(c1ncnn1CC)C
• Canonical SMILES: CCn1ncnc1C(NC(=O)Nc1c(C)noc1C)C
• InChI: InChI=1S/C12H18N6O2/c1-5-18-11(13-6-14-18)8(3)15-12(19)16-10-7(2)17-20-9(10)4/h6,8H,5H2,1-4H3,(H2,15,16,19)
• InChIKey: AHALAVIFVCVHFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(dimethyl-1,2-oxazol-4-yl)-3-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]urea
• IUPAC传统名: 1-(dimethyl-1,2-oxazol-4-yl)-3-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]urea
• 别名: N-(3,5-dimethylisoxazol-4-yl)-N'-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 10.76531
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.26106057
• LogD (pH = 7.4): 0.2609372
• Log P: 0.2611158
• 摩尔折射率: 86.9372 cm^3
• 极化性: 26.929857 Å^3
• 极化表面积: 97.87 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: 0.08
• LOG S: -2.61
• 极化表面积: 97.87 Å^2
• 可自由旋转的化学键: 4