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

• ChemBase编号: 726763
• 分子式: C15H17N7O2
• 平均质量: 327.34118
• 单一同位素质量: 327.14437282
• SMILES: c1(ncn(n1)CC)NC(=O)N(Cc1nc(no1)c1ccccc1)C
• Canonical SMILES: CCn1cnc(n1)NC(=O)N(Cc1onc(n1)c1ccccc1)C
• InChI: InChI=1S/C15H17N7O2/c1-3-22-10-16-14(19-22)18-15(23)21(2)9-12-17-13(20-24-12)11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3,(H,18,19,23)
• InChIKey: XVXRELMNMFAFKI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.635392
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1757824
• LogD (pH = 7.4): 2.1757586
• Log P: 2.175783
• 摩尔折射率: 112.13 cm^3
• 极化性: 32.754448 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: 1.26
• LOG S: -2.67
• 极化表面积: 101.97 Å^2
• 可自由旋转的化学键: 5