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

• ChemBase编号: 711118
• 分子式: C14H14F5N5O
• 平均质量: 363.285876
• 单一同位素质量: 363.11185119
• SMILES: n1c(n(nc1C)CCNC(=O)Nc1cc(c(C(F)(F)F)cc1F)F)C
• Canonical SMILES: O=C(Nc1cc(F)c(cc1F)C(F)(F)F)NCCn1nc(nc1C)C
• InChI: InChI=1S/C14H14F5N5O/c1-7-21-8(2)24(23-7)4-3-20-13(25)22-12-6-10(15)9(5-11(12)16)14(17,18)19/h5-6H,3-4H2,1-2H3,(H2,20,22,25)
• InChIKey: NLYTXCXRAFCSKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.267538
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6544254
• LogD (pH = 7.4): 2.655291
• Log P: 2.6553595
• 摩尔折射率: 92.1325 cm^3
• 极化性: 28.199148 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: 2.24
• LOG S: -3.76
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 5