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

• ChemBase编号: 619931
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: n1c(nn(c1C)C(C)C)NC(=O)NCc1cc(no1)c1ccccc1
• Canonical SMILES: O=C(Nc1nn(c(n1)C)C(C)C)NCc1onc(c1)c1ccccc1
• InChI: InChI=1S/C17H20N6O2/c1-11(2)23-12(3)19-16(21-23)20-17(24)18-10-14-9-15(22-25-14)13-7-5-4-6-8-13/h4-9,11H,10H2,1-3H3,(H2,18,20,21,24)
• InChIKey: JOFCUCDOZRDZOZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.679228
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4597552
• LogD (pH = 7.4): 2.4597344
• Log P: 2.4597561
• 摩尔折射率: 106.8223 cm^3
• 极化性: 36.014694 Å^3
• 极化表面积: 97.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.67
• LOG S: -3.96
• 极化表面积: 97.87 Å^2
• 可自由旋转的化学键: 5