4-[1-(2-ethoxyethyl)-3-methyl-1H-pyrazole-5-carbonyl]-2-(trifluoromethyl)morpholine

• ChemBase编号: 666927
• 分子式: C14H20F3N3O3
• 平均质量: 335.3221096
• 单一同位素质量: 335.14567618
• SMILES: c1(n(nc(c1)C)CCOCC)C(=O)N1CC(C(F)(F)F)OCC1
• Canonical SMILES: CCOCCn1nc(cc1C(=O)N1CCOC(C1)C(F)(F)F)C
• InChI: InChI=1S/C14H20F3N3O3/c1-3-22-6-5-20-11(8-10(2)18-20)13(21)19-4-7-23-12(9-19)14(15,16)17/h8,12H,3-7,9H2,1-2H3
• InChIKey: JXPJKHFYPKKAII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2-ethoxyethyl)-3-methyl-1H-pyrazole-5-carbonyl]-2-(trifluoromethyl)morpholine
• IUPAC传统名: 4-[2-(2-ethoxyethyl)-5-methylpyrazole-3-carbonyl]-2-(trifluoromethyl)morpholine
• 别名: 4-{[1-(2-ethoxyethyl)-3-methyl-1H-pyrazol-5-yl]carbonyl}-2-(trifluoromethyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8565593
• LogD (pH = 7.4): 0.8566636
• Log P: 0.8566649
• 摩尔折射率: 88.2891 cm^3
• 极化性: 28.43106 Å^3
• 极化表面积: 56.59 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: -0.25
• LOG S: -2.74
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 6