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

• ChemBase编号: 790497
• 分子式: C11H17N7O2
• 平均质量: 279.29838
• 单一同位素质量: 279.14437282
• SMILES: c1(nnn(c1)C)NC(=O)N(Cc1nc(no1)CC)CC
• Canonical SMILES: CCN(C(=O)Nc1nnn(c1)C)Cc1onc(n1)CC
• InChI: InChI=1S/C11H17N7O2/c1-4-8-12-10(20-15-8)7-18(5-2)11(19)13-9-6-17(3)16-14-9/h6H,4-5,7H2,1-3H3,(H,13,19)
• InChIKey: RSVFVHRRBOHZAF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.856304
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1931525
• LogD (pH = 7.4): 1.1930081
• Log P: 1.1931546
• 摩尔折射率: 85.5206 cm^3
• 极化性: 26.196848 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: -0.87
• LOG S: -1.8
• 极化表面积: 101.97 Å^2
• 可自由旋转的化学键: 5