1-{[3-(difluoromethoxy)phenyl]methyl}-3-(dimethyl-1H-1,2,4-triazol-3-yl)urea

• ChemBase编号: 820418
• 分子式: C13H15F2N5O2
• 平均质量: 311.2873064
• 单一同位素质量: 311.11938119
• SMILES: n1c(nn(c1C)C)NC(=O)NCc1cc(OC(F)F)ccc1
• Canonical SMILES: O=C(Nc1nn(c(n1)C)C)NCc1cccc(c1)OC(F)F
• InChI: InChI=1S/C13H15F2N5O2/c1-8-17-12(19-20(8)2)18-13(21)16-7-9-4-3-5-10(6-9)22-11(14)15/h3-6,11H,7H2,1-2H3,(H2,16,18,19,21)
• InChIKey: IERQGEWZMXBOFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.684078
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1378374
• LogD (pH = 7.4): 2.1378164
• Log P: 2.137838
• 摩尔折射率: 88.0433 cm^3
• 极化性: 27.55994 Å^3
• 极化表面积: 81.07 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: 2
• Log P: 2.12
• LOG S: -3.28
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 4