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

• ChemBase编号: 490989
• 分子式: C14H14F5N5O
• 平均质量: 363.285876
• 单一同位素质量: 363.11185119
• SMILES: c1(ncnn1CC)C(NC(=O)Nc1cc(c(C(F)(F)F)c(c1)F)F)C
• Canonical SMILES: CCn1ncnc1C(NC(=O)Nc1cc(F)c(c(c1)F)C(F)(F)F)C
• InChI: InChI=1S/C14H14F5N5O/c1-3-24-12(20-6-21-24)7(2)22-13(25)23-8-4-9(15)11(10(16)5-8)14(17,18)19/h4-7H,3H2,1-2H3,(H2,22,23,25)
• InChIKey: PGNGRQFFGMZOPU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.53275
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7288523
• LogD (pH = 7.4): 2.7288878
• Log P: 2.7288911
• 摩尔折射率: 92.1605 cm^3
• 极化性: 28.263475 Å^3
• 极化表面积: 71.84 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: 3
• 质子供体: 2
• Log P: 3.37
• LOG S: -4.73
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 5