4-{3-[2-chloro-5-(trifluoromethoxy)phenyl]-1-methyl-1H-1,2,4-triazol-5-yl}morpholine

• ChemBase编号: 851302
• 分子式: C14H14ClF3N4O2
• 平均质量: 362.7347696
• 单一同位素质量: 362.07573805
• SMILES: n1c(nn(c1N1CCOCC1)C)c1c(ccc(c1)OC(F)(F)F)Cl
• Canonical SMILES: Clc1ccc(cc1c1nn(c(n1)N1CCOCC1)C)OC(F)(F)F
• InChI: InChI=1S/C14H14ClF3N4O2/c1-21-13(22-4-6-23-7-5-22)19-12(20-21)10-8-9(2-3-11(10)15)24-14(16,17)18/h2-3,8H,4-7H2,1H3
• InChIKey: BDMUKNYYEGAYEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[2-chloro-5-(trifluoromethoxy)phenyl]-1-methyl-1H-1,2,4-triazol-5-yl}morpholine
• IUPAC传统名: 4-{5-[2-chloro-5-(trifluoromethoxy)phenyl]-2-methyl-1,2,4-triazol-3-yl}morpholine
• 别名: 4-{3-[2-chloro-5-(trifluoromethoxy)phenyl]-1-methyl-1H-1,2,4-triazol-5-yl}morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.7684584
• LogD (pH = 7.4): 4.768525
• Log P: 4.7685256
• 摩尔折射率: 100.3981 cm^3
• 极化性: 30.6479 Å^3
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.3
• LOG S: -3.81
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 4