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

• ChemBase编号: 577222
• 分子式: C13H15F3N6O
• 平均质量: 328.2930096
• 单一同位素质量: 328.12594379
• SMILES: n1(nnnc1C)c1ccc(NC(=O)N(CC(F)(F)F)CC)cc1
• Canonical SMILES: CCN(C(=O)Nc1ccc(cc1)n1nnnc1C)CC(F)(F)F
• InChI: InChI=1S/C13H15F3N6O/c1-3-21(8-13(14,15)16)12(23)17-10-4-6-11(7-5-10)22-9(2)18-19-20-22/h4-7H,3,8H2,1-2H3,(H,17,23)
• InChIKey: NHSIIMHINQXGTR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.320693
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7971557
• LogD (pH = 7.4): 1.797156
• Log P: 1.7971561
• 摩尔折射率: 80.9654 cm^3
• 极化性: 28.373957 Å^3
• 极化表面积: 75.94 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: 4
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5