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

• ChemBase编号: 791472
• 分子式: C16H19N7O2
• 平均质量: 341.36776
• 单一同位素质量: 341.16002288
• SMILES: [nH]1c(NC(=O)N(Cc2nnc(o2)CC)C)nnc1c1cc(ccc1)C
• Canonical SMILES: CCc1nnc(o1)CN(C(=O)Nc1nnc([nH]1)c1cccc(c1)C)C
• InChI: InChI=1S/C16H19N7O2/c1-4-12-19-20-13(25-12)9-23(3)16(24)18-15-17-14(21-22-15)11-7-5-6-10(2)8-11/h5-8H,4,9H2,1-3H3,(H2,17,18,21,22,24)
• InChIKey: SWACCPBNYZVCBH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.7955246
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0689695
• LogD (pH = 7.4): 0.94463855
• Log P: 1.0709627
• 摩尔折射率: 106.111 cm^3
• 极化性: 34.51287 Å^3
• 极化表面积: 112.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.63
• LOG S: -2.22
• 极化表面积: 112.83 Å^2
• 可自由旋转的化学键: 5