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

• ChemBase编号: 504603
• 分子式: C17H21N7O2
• 平均质量: 355.39434
• 单一同位素质量: 355.17567295
• SMILES: c1(n(cnn1)C)c1c(c(NC(=O)N(Cc2nnc(o2)CC)C)ccc1)C
• Canonical SMILES: CCc1nnc(o1)CN(C(=O)Nc1cccc(c1C)c1nncn1C)C
• InChI: InChI=1S/C17H21N7O2/c1-5-14-20-21-15(26-14)9-23(3)17(25)19-13-8-6-7-12(11(13)2)16-22-18-10-24(16)4/h6-8,10H,5,9H2,1-4H3,(H,19,25)
• InChIKey: NAHWRCNQCOOEPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.309884
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6100698
• LogD (pH = 7.4): 0.61038417
• Log P: 0.6103887
• 摩尔折射率: 111.5344 cm^3
• 极化性: 36.261192 Å^3
• 极化表面积: 101.97 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: 1
• Log P: 1.38
• LOG S: -2.97
• 极化表面积: 101.97 Å^2
• 可自由旋转的化学键: 5