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

• ChemBase编号: 653268
• 分子式: C16H19N7O2S
• 平均质量: 373.43276
• 单一同位素质量: 373.13209388
• SMILES: c1(nnc([nH]1)CC)c1cc(NC(=O)NCc2nc(no2)CSC)ccc1
• Canonical SMILES: CSCc1noc(n1)CNC(=O)Nc1cccc(c1)c1nnc([nH]1)CC
• InChI: InChI=1S/C16H19N7O2S/c1-3-12-20-15(22-21-12)10-5-4-6-11(7-10)18-16(24)17-8-14-19-13(9-26-2)23-25-14/h4-7H,3,8-9H2,1-2H3,(H2,17,18,24)(H,20,21,22)
• InChIKey: UQCQCLZYFWERLE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.397973
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.7143954
• LogD (pH = 7.4): 1.7151151
• Log P: 1.715505
• 摩尔折射率: 113.4949 cm^3
• 极化性: 37.64546 Å^3
• 极化表面积: 121.62 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: 3
• Log P: 0.73
• LOG S: -2.54
• 极化表面积: 121.62 Å^2
• 可自由旋转的化学键: 7