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

• ChemBase编号: 539010
• 分子式: C16H20F3N5O
• 平均质量: 355.3581096
• 单一同位素质量: 355.16199495
• SMILES: n1c(n(nc1c1ccncc1)CC(F)(F)F)CC(N1CCOCC1)C
• Canonical SMILES: CC(N1CCOCC1)Cc1nc(nn1CC(F)(F)F)c1ccncc1
• InChI: InChI=1S/C16H20F3N5O/c1-12(23-6-8-25-9-7-23)10-14-21-15(13-2-4-20-5-3-13)22-24(14)11-16(17,18)19/h2-5,12H,6-11H2,1H3
• InChIKey: XOAPFLCEPAUNTI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6279626
• LogD (pH = 7.4): 2.0006638
• Log P: 2.1489892
• 摩尔折射率: 108.9022 cm^3
• 极化性: 32.814503 Å^3
• 极化表面积: 56.07 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: 5
• 质子供体: 0
• Log P: 1.98
• LOG S: -2.47
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 6