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

• ChemBase编号: 764470
• 分子式: C10H14N6O2
• 平均质量: 250.25716
• 单一同位素质量: 250.11782372
• SMILES: c1(nnn(c1)C)NC(=O)N(Cc1noc(c1)C)C
• Canonical SMILES: O=C(N(Cc1noc(c1)C)C)Nc1nnn(c1)C
• InChI: InChI=1S/C10H14N6O2/c1-7-4-8(13-18-7)5-15(2)10(17)11-9-6-16(3)14-12-9/h4,6H,5H2,1-3H3,(H,11,17)
• InChIKey: YYIJMXQKGMESIN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.867331
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.33625305
• LogD (pH = 7.4): 0.33611557
• Log P: 0.33625627
• 摩尔折射率: 77.6471 cm^3
• 极化性: 23.369625 Å^3
• 极化表面积: 89.08 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: 1
• Log P: -1.55
• LOG S: -1.01
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 3