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

• ChemBase编号: 434722
• 分子式: C14H20F3N3O2
• 平均质量: 319.3227096
• 单一同位素质量: 319.15076156
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N1CC(C(F)(F)F)OCC1
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)N1CCOC(C1)C(F)(F)F)C)C
• InChI: InChI=1S/C14H20F3N3O2/c1-9(2)6-10-7-11(19(3)18-10)13(21)20-4-5-22-12(8-20)14(15,16)17/h7,9,12H,4-6,8H2,1-3H3
• InChIKey: TWRHQPLQYKTBFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-2-(trifluoromethyl)morpholine
• IUPAC传统名: 4-[2-methyl-5-(2-methylpropyl)pyrazole-3-carbonyl]-2-(trifluoromethyl)morpholine
• 别名: 4-[(3-isobutyl-1-methyl-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): 1.978872
• LogD (pH = 7.4): 1.978955
• Log P: 1.9789561
• 摩尔折射率: 86.2735 cm^3
• 极化性: 27.651731 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