3-(dimethyl-1H-1,2,4-triazol-3-yl)-1-(1,2-oxazol-3-ylmethyl)urea

• ChemBase编号: 845174
• 分子式: C9H12N6O2
• 平均质量: 236.23058
• 单一同位素质量: 236.10217365
• SMILES: n1c(nn(c1C)C)NC(=O)NCc1nocc1
• Canonical SMILES: O=C(Nc1nn(c(n1)C)C)NCc1nocc1
• InChI: InChI=1S/C9H12N6O2/c1-6-11-8(13-15(6)2)12-9(16)10-5-7-3-4-17-14-7/h3-4H,5H2,1-2H3,(H2,10,12,13,16)
• InChIKey: LQWNUOBGXYLBPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1H-1,2,4-triazol-3-yl)-1-(1,2-oxazol-3-ylmethyl)urea
• IUPAC传统名: 3-(dimethyl-1,2,4-triazol-3-yl)-1-(1,2-oxazol-3-ylmethyl)urea
• 别名: N-(1,5-dimethyl-1H-1,2,4-triazol-3-yl)-N'-(isoxazol-3-ylmethyl)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): -0.1852325
• LogD (pH = 7.4): -0.1852533
• Log P: -0.18523172
• 摩尔折射率: 72.491 cm^3
• 极化性: 21.547049 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: -0.26
• LOG S: -2.01
• 极化表面积: 97.87 Å^2
• 可自由旋转的化学键: 3