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

• ChemBase编号: 359630
• 分子式: C10H14N6O2
• 平均质量: 250.25716
• 单一同位素质量: 250.11782372
• SMILES: n1c(nn(c1C)C)NC(=O)NCc1noc(c1)C
• Canonical SMILES: O=C(Nc1nc(n(n1)C)C)NCc1noc(c1)C
• InChI: InChI=1S/C10H14N6O2/c1-6-4-8(15-18-6)5-11-10(17)13-9-12-7(2)16(3)14-9/h4H,5H2,1-3H3,(H2,11,13,14,17)
• InChIKey: OEAJLJRRRCEIRC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.681338
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.014327635
• LogD (pH = 7.4): 0.014308004
• Log P: 0.014329614
• 摩尔折射率: 77.6407 cm^3
• 极化性: 23.291851 Å^3
• 极化表面积: 97.87 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.01
• LOG S: -2.34
• 极化表面积: 97.87 Å^2
• 可自由旋转的化学键: 3