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

• ChemBase编号: 627272
• 分子式: C17H21N7O2
• 平均质量: 355.39434
• 单一同位素质量: 355.17567295
• SMILES: n1c([nH]c(n1)C)c1ccc(NC(=O)N(Cc2nnc(o2)CC)CC)cc1
• Canonical SMILES: CCN(C(=O)Nc1ccc(cc1)c1nnc([nH]1)C)Cc1nnc(o1)CC
• InChI: InChI=1S/C17H21N7O2/c1-4-14-21-22-15(26-14)10-24(5-2)17(25)19-13-8-6-12(7-9-13)16-18-11(3)20-23-16/h6-9H,4-5,10H2,1-3H3,(H,19,25)(H,18,20,23)
• InChIKey: MLZKZLWKVKRNPB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.570887
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.35167906
• LogD (pH = 7.4): 0.3528869
• Log P: 0.3531639
• 摩尔折射率: 110.7858 cm^3
• 极化性: 36.33552 Å^3
• 极化表面积: 112.83 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: 0.57
• LOG S: -2.27
• 极化表面积: 112.83 Å^2
• 可自由旋转的化学键: 6