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

• ChemBase编号: 775933
• 分子式: C12H19N7O2
• 平均质量: 293.32496
• 单一同位素质量: 293.16002288
• SMILES: n1c(nn(c1CC)C)NC(=O)NCCc1nc(no1)CC
• Canonical SMILES: CCc1noc(n1)CCNC(=O)Nc1nn(c(n1)CC)C
• InChI: InChI=1S/C12H19N7O2/c1-4-8-14-10(21-18-8)6-7-13-12(20)16-11-15-9(5-2)19(3)17-11/h4-7H2,1-3H3,(H2,13,16,17,20)
• InChIKey: PKOPWDRKMNHNSV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.690585
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4736582
• LogD (pH = 7.4): 1.4736373
• Log P: 1.4736588
• 摩尔折射率: 90.0919 cm^3
• 极化性: 27.938967 Å^3
• 极化表面积: 110.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.54
• LOG S: -1.8
• 极化表面积: 110.76 Å^2
• 可自由旋转的化学键: 6