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

• ChemBase编号: 514484
• 分子式: C17H21N7O2
• 平均质量: 355.39434
• 单一同位素质量: 355.17567295
• SMILES: n1c(onc1CC(C)C)CN(C(=O)Nc1cc(n2ncnc2)ccc1)C
• Canonical SMILES: CC(Cc1noc(n1)CN(C(=O)Nc1cccc(c1)n1cncn1)C)C
• InChI: InChI=1S/C17H21N7O2/c1-12(2)7-15-21-16(26-22-15)9-23(3)17(25)20-13-5-4-6-14(8-13)24-11-18-10-19-24/h4-6,8,10-12H,7,9H2,1-3H3,(H,20,25)
• InChIKey: OBLUKUQMHOAQJL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.137932
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3441172
• LogD (pH = 7.4): 2.3442144
• Log P: 2.3442166
• 摩尔折射率: 99.8835 cm^3
• 极化性: 36.403645 Å^3
• 极化表面积: 101.97 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1
• Log P: 1.19
• LOG S: -2.81
• 极化表面积: 101.97 Å^2