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

• ChemBase编号: 434781
• 分子式: C11H17N7O2
• 平均质量: 279.29838
• 单一同位素质量: 279.14437282
• SMILES: c1([nH]c(nn1)CCC)NC(=O)N(Cc1nnc(o1)C)C
• Canonical SMILES: CCCc1nnc([nH]1)NC(=O)N(Cc1nnc(o1)C)C
• InChI: InChI=1S/C11H17N7O2/c1-4-5-8-12-10(17-15-8)13-11(19)18(3)6-9-16-14-7(2)20-9/h4-6H2,1-3H3,(H2,12,13,15,17,19)
• InChIKey: WNJKZKRCIFEQAB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.667161
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.90017045
• LogD (pH = 7.4): -0.91995233
• Log P: -0.8995956
• 摩尔折射率: 75.0099 cm^3
• 极化性: 26.204288 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: -1.17
• LOG S: -1.55
• 极化表面积: 112.83 Å^2
• 可自由旋转的化学键: 5