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

• ChemBase编号: 770775
• 分子式: C16H19N7O2
• 平均质量: 341.36776
• 单一同位素质量: 341.16002288
• SMILES: n1c(onc1CC)c1cc(NC(=O)NC(Cn2ncnc2)C)ccc1
• Canonical SMILES: CCc1noc(n1)c1cccc(c1)NC(=O)NC(Cn1cncn1)C
• InChI: InChI=1S/C16H19N7O2/c1-3-14-21-15(25-22-14)12-5-4-6-13(7-12)20-16(24)19-11(2)8-23-10-17-9-18-23/h4-7,9-11H,3,8H2,1-2H3,(H2,19,20,24)
• InChIKey: LRSFZWSAKUOIAI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.199636
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0929797
• LogD (pH = 7.4): 2.093218
• Log P: 2.0932217
• 摩尔折射率: 116.0487 cm^3
• 极化性: 34.583187 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: 1.31
• LOG S: -2.81
• 极化表面积: 110.76 Å^2
• 可自由旋转的化学键: 6