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

• ChemBase编号: 331100
• 分子式: C16H17F3N4O
• 平均质量: 338.3275896
• 单一同位素质量: 338.13544584
• SMILES: c1(nc(nn1C)/C=C/c1ccc(C(F)(F)F)cc1)N1CCOCC1
• Canonical SMILES: Cn1nc(nc1N1CCOCC1)/C=C/c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C16H17F3N4O/c1-22-15(23-8-10-24-11-9-23)20-14(21-22)7-4-12-2-5-13(6-3-12)16(17,18)19/h2-7H,8-11H2,1H3/b7-4+
• InChIKey: PFKQFBLVSKNMLH-QPJJXVBHSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-methyl-3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1H-1,2,4-triazol-5-yl}morpholine
• IUPAC传统名: 4-{2-methyl-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,2,4-triazol-3-yl}morpholine
• 别名: 4-(1-methyl-3-{(E)-2-[4-(trifluoromethyl)phenyl]vinyl}-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): 4.263167
• LogD (pH = 7.4): 4.2632875
• Log P: 4.263289
• 摩尔折射率: 98.1262 cm^3
• 极化性: 30.774677 Å^3
• 极化表面积: 43.18 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: 3
• 质子供体: 0
• Log P: 2.34
• LOG S: -3.67
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 4