3-(1-methyl-1H-1,2,4-triazol-3-yl)-1-{2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl}urea

• ChemBase编号: 480743
• 分子式: C15H17N7O2
• 平均质量: 327.34118
• 单一同位素质量: 327.14437282
• SMILES: c1(ncn(n1)C)NC(=O)NCCc1nc(no1)c1ccc(cc1)C
• Canonical SMILES: O=C(Nc1ncn(n1)C)NCCc1onc(n1)c1ccc(cc1)C
• InChI: InChI=1S/C15H17N7O2/c1-10-3-5-11(6-4-10)13-18-12(24-21-13)7-8-16-15(23)19-14-17-9-22(2)20-14/h3-6,9H,7-8H2,1-2H3,(H2,16,19,20,23)
• InChIKey: MXHRTJZMLCVVIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-1,2,4-triazol-3-yl)-1-{2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl}urea
• IUPAC传统名: 3-(1-methyl-1,2,4-triazol-3-yl)-1-{2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl}urea
• 别名: N-{2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl}-N'-(1-methyl-1H-1,2,4-triazol-3-yl)urea

理论计算性质

JChem

• Acid pKa: 11.684389
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2809987
• LogD (pH = 7.4): 2.2809775
• Log P: 2.2809992
• 摩尔折射率: 112.2253 cm^3
• 极化性: 32.67992 Å^3
• 极化表面积: 110.76 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: 6
• 质子供体: 2
• Log P: 1.54
• LOG S: -2.9
• 极化表面积: 110.76 Å^2
• 可自由旋转的化学键: 5