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

• ChemBase编号: 578809
• 分子式: C13H15N9O
• 平均质量: 313.3179
• 单一同位素质量: 313.13995615
• SMILES: c1(n(nnn1)CC)NC(=O)NCc1cc(n2ncnc2)ccc1
• Canonical SMILES: CCn1nnnc1NC(=O)NCc1cccc(c1)n1cncn1
• InChI: InChI=1S/C13H15N9O/c1-2-21-12(18-19-20-21)17-13(23)15-7-10-4-3-5-11(6-10)22-9-14-8-16-22/h3-6,8-9H,2,7H2,1H3,(H2,15,17,18,20,23)
• InChIKey: KQEURGMAODRCLA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.792286
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.64507425
• LogD (pH = 7.4): 0.62900513
• Log P: 0.6453825
• 摩尔折射率: 98.3413 cm^3
• 极化性: 30.86993 Å^3
• 极化表面积: 115.44 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: 1.47
• LOG S: -2.74
• 极化表面积: 115.44 Å^2
• 可自由旋转的化学键: 5