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

• ChemBase编号: 599531
• 分子式: C16H19N7O2
• 平均质量: 341.36776
• 单一同位素质量: 341.16002288
• SMILES: c1(ncnn1C)C(NC(=O)Nc1c(c2nnco2)cccc1)C(C)C
• Canonical SMILES: O=C(NC(c1ncnn1C)C(C)C)Nc1ccccc1c1nnco1
• InChI: InChI=1S/C16H19N7O2/c1-10(2)13(14-17-8-19-23(14)3)21-16(24)20-12-7-5-4-6-11(12)15-22-18-9-25-15/h4-10,13H,1-3H3,(H2,20,21,24)
• InChIKey: VZARFGUQOJELML-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.079154
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1024956
• LogD (pH = 7.4): 1.102527
• Log P: 1.1025361
• 摩尔折射率: 116.0282 cm^3
• 极化性: 34.58461 Å^3
• 极化表面积: 110.76 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: 1.86
• LOG S: -3.28
• 极化表面积: 110.76 Å^2
• 可自由旋转的化学键: 5