4-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-2-(trifluoromethyl)morpholine

• ChemBase编号: 762415
• 分子式: C14H20F3N3O2
• 平均质量: 319.3227096
• 单一同位素质量: 319.15076156
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N1CC(C(F)(F)F)OCC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCOC(C1)C(F)(F)F)C(C)C
• InChI: InChI=1S/C14H20F3N3O2/c1-4-20-11(7-10(18-20)9(2)3)13(21)19-5-6-22-12(8-19)14(15,16)17/h7,9,12H,4-6,8H2,1-3H3
• InChIKey: FQJLWKNMIOFMGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-2-(trifluoromethyl)morpholine
• IUPAC传统名: 4-(2-ethyl-5-isopropylpyrazole-3-carbonyl)-2-(trifluoromethyl)morpholine
• 别名: 4-[(1-ethyl-3-isopropyl-1H-pyrazol-5-yl)carbonyl]-2-(trifluoromethyl)morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1470938
• LogD (pH = 7.4): 2.1471617
• Log P: 2.1471624
• 摩尔折射率: 86.447 cm^3
• 极化性: 27.65136 Å^3
• 极化表面积: 47.36 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: 0.62
• LOG S: -2.06
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4