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

• ChemBase编号: 765043
• 分子式: C16H19N7O2
• 平均质量: 341.36776
• 单一同位素质量: 341.16002288
• SMILES: n1c(noc1CC)CCNC(=O)Nc1cc(Cn2ncnc2)ccc1
• Canonical SMILES: CCc1onc(n1)CCNC(=O)Nc1cccc(c1)Cn1cncn1
• InChI: InChI=1S/C16H19N7O2/c1-2-15-21-14(22-25-15)6-7-18-16(24)20-13-5-3-4-12(8-13)9-23-11-17-10-19-23/h3-5,8,10-11H,2,6-7,9H2,1H3,(H2,18,20,24)
• InChIKey: JHCSILWMBNIGRV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.498988
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6452789
• LogD (pH = 7.4): 1.6455019
• Log P: 1.645505
• 摩尔折射率: 105.6909 cm^3
• 极化性: 33.84626 Å^3
• 极化表面积: 110.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.4
• LOG S: -2.03
• 极化表面积: 110.76 Å^2
• 可自由旋转的化学键: 7