1-{[1-(3-chloro-4-fluorophenyl)-3-methyl-1H-1,2,4-triazol-5-yl]methyl}-3,3-dimethylurea

• ChemBase编号: 778615
• 分子式: C13H15ClFN5O
• 平均质量: 311.7425032
• 单一同位素质量: 311.09491603
• SMILES: n1(c(nc(n1)C)CNC(=O)N(C)C)c1cc(c(cc1)F)Cl
• Canonical SMILES: O=C(N(C)C)NCc1nc(nn1c1ccc(c(c1)Cl)F)C
• InChI: InChI=1S/C13H15ClFN5O/c1-8-17-12(7-16-13(21)19(2)3)20(18-8)9-4-5-11(15)10(14)6-9/h4-6H,7H2,1-3H3,(H,16,21)
• InChIKey: RGYIGJKUEPUOTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(3-chloro-4-fluorophenyl)-3-methyl-1H-1,2,4-triazol-5-yl]methyl}-3,3-dimethylurea
• IUPAC传统名: 1-{[2-(3-chloro-4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methyl}-3,3-dimethylurea
• 别名: N'-{[1-(3-chloro-4-fluorophenyl)-3-methyl-1H-1,2,4-triazol-5-yl]methyl}-N,N-dimethylurea

理论计算性质

JChem

• Acid pKa: 13.233939
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9244134
• LogD (pH = 7.4): 1.9244287
• Log P: 1.9244295
• 摩尔折射率: 78.9537 cm^3
• 极化性: 29.648815 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.45
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 3