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

• ChemBase编号: 361242
• 分子式: C12H18N6O2
• 平均质量: 278.31032
• 单一同位素质量: 278.14912385
• SMILES: c1([nH]c(nn1)CCC)NC(=O)NCc1onc(c1)CC
• Canonical SMILES: CCCc1nnc([nH]1)NC(=O)NCc1onc(c1)CC
• InChI: InChI=1S/C12H18N6O2/c1-3-5-10-14-11(17-16-10)15-12(19)13-7-9-6-8(4-2)18-20-9/h6H,3-5,7H2,1-2H3,(H3,13,14,15,16,17,19)
• InChIKey: WQRVQOBUPCJHKP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.680118
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.81493866
• LogD (pH = 7.4): 0.7957572
• Log P: 0.8155099
• 摩尔折射率: 75.9578 cm^3
• 极化性: 27.017214 Å^3
• 极化表面积: 108.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.24
• LOG S: -2.29
• 极化表面积: 108.73 Å^2
• 可自由旋转的化学键: 6