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

• ChemBase编号: 683519
• 分子式: C13H15F3N6O
• 平均质量: 328.2930096
• 单一同位素质量: 328.12594379
• SMILES: c1(n(nnn1)CC)NC(=O)NCCc1cc(C(F)(F)F)ccc1
• Canonical SMILES: CCn1nnnc1NC(=O)NCCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C13H15F3N6O/c1-2-22-11(19-20-21-22)18-12(23)17-7-6-9-4-3-5-10(8-9)13(14,15)16/h3-5,8H,2,6-7H2,1H3,(H2,17,18,19,21,23)
• InChIKey: HVZMUBZISMPEDW-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-{2-[3-(trifluoromethyl)phenyl]ethyl}urea
• IUPAC传统名: 3-(1-ethyl-1,2,3,4-tetrazol-5-yl)-1-{2-[3-(trifluoromethyl)phenyl]ethyl}urea
• 别名: N-(1-ethyl-1H-tetrazol-5-yl)-N'-{2-[3-(trifluoromethyl)phenyl]ethyl}urea

理论计算性质

JChem

• Acid pKa: 8.801351
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4123871
• LogD (pH = 7.4): 2.3965487
• Log P: 2.4125934
• 摩尔折射率: 91.5342 cm^3
• 极化性: 27.76505 Å^3
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.12
• LOG S: -4.26
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 5