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

• ChemBase编号: 346145
• 分子式: C14H14ClF3N4O
• 平均质量: 346.7353696
• 单一同位素质量: 346.08082343
• SMILES: n1c(n(nc1c1cc(C(F)(F)F)c(cc1)Cl)C)N1CCOCC1
• Canonical SMILES: Cn1nc(nc1N1CCOCC1)c1ccc(c(c1)C(F)(F)F)Cl
• InChI: InChI=1S/C14H14ClF3N4O/c1-21-13(22-4-6-23-7-5-22)19-12(20-21)9-2-3-11(15)10(8-9)14(16,17)18/h2-3,8H,4-7H2,1H3
• InChIKey: SPQZTLYVPSINCU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.068554
• LogD (pH = 7.4): 4.0686374
• Log P: 4.0686383
• 摩尔折射率: 103.3015 cm^3
• 极化性: 29.871613 Å^3
• 极化表面积: 43.18 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: 0
• Log P: 2.8
• LOG S: -4.12
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 3