3-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)-1-(1,2-oxazol-3-ylmethyl)urea

• ChemBase编号: 382871
• 分子式: C10H14N6O2
• 平均质量: 250.25716
• 单一同位素质量: 250.11782372
• SMILES: n1c(nn(c1CC)C)NC(=O)NCc1nocc1
• Canonical SMILES: CCc1nc(nn1C)NC(=O)NCc1nocc1
• InChI: InChI=1S/C10H14N6O2/c1-3-8-12-9(14-16(8)2)13-10(17)11-6-7-4-5-18-15-7/h4-5H,3,6H2,1-2H3,(H2,11,13,14,17)
• InChIKey: QXYQOFQGNBXQNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)-1-(1,2-oxazol-3-ylmethyl)urea
• IUPAC传统名: 3-(5-ethyl-1-methyl-1,2,4-triazol-3-yl)-1-(1,2-oxazol-3-ylmethyl)urea
• 别名: N-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)-N'-(isoxazol-3-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 11.680084
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.51530343
• LogD (pH = 7.4): 0.51528245
• Log P: 0.51530415
• 摩尔折射率: 77.1179 cm^3
• 极化性: 23.36339 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: 0.27
• LOG S: -2.56
• 极化表面积: 97.87 Å^2
• 可自由旋转的化学键: 4