4-{[3-(1-phenylcyclopropyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]methyl}morpholine

• ChemBase编号: 639237
• 分子式: C18H21F3N4O
• 平均质量: 366.3807496
• 单一同位素质量: 366.16674597
• SMILES: c1(nc(n(n1)CC(F)(F)F)CN1CCOCC1)C1(CC1)c1ccccc1
• Canonical SMILES: FC(Cn1nc(nc1CN1CCOCC1)C1(CC1)c1ccccc1)(F)F
• InChI: InChI=1S/C18H21F3N4O/c19-18(20,21)13-25-15(12-24-8-10-26-11-9-24)22-16(23-25)17(6-7-17)14-4-2-1-3-5-14/h1-5H,6-13H2
• InChIKey: HRXABVRBJIGVDT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3920836
• LogD (pH = 7.4): 3.4002948
• Log P: 3.4004004
• 摩尔折射率: 113.6438 cm^3
• 极化性: 34.123096 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.86
• LOG S: -3.31
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 6