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

• ChemBase编号: 522995
• 分子式: C18H21N7O2
• 平均质量: 367.40504
• 单一同位素质量: 367.17567295
• SMILES: n1c(noc1C1CCC1)CN(C(=O)Nc1ccc(n2ncnc2)cc1)CC
• Canonical SMILES: CCN(C(=O)Nc1ccc(cc1)n1cncn1)Cc1noc(n1)C1CCC1
• InChI: InChI=1S/C18H21N7O2/c1-2-24(10-16-22-17(27-23-16)13-4-3-5-13)18(26)21-14-6-8-15(9-7-14)25-12-19-11-20-25/h6-9,11-13H,2-5,10H2,1H3,(H,21,26)
• InChIKey: NUANKROECCHAIK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.443151
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4521976
• LogD (pH = 7.4): 2.4522958
• Log P: 2.452297
• 摩尔折射率: 102.8558 cm^3
• 极化性: 37.517883 Å^3
• 极化表面积: 101.97 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: 1
• Log P: 1.24
• LOG S: -2.94
• 极化表面积: 101.97 Å^2
• 可自由旋转的化学键: 6