2-phenyl-5-[2-(trifluoromethyl)morpholine-4-carbonyl]-2,3-dihydro-1H-pyrazol-3-one

• ChemBase编号: 402299
• 分子式: C15H14F3N3O3
• 平均质量: 341.2851696
• 单一同位素质量: 341.09872598
• SMILES: c1([nH]n(c(=O)c1)c1ccccc1)C(=O)N1CC(C(F)(F)F)OCC1
• Canonical SMILES: O=C(c1[nH]n(c(=O)c1)c1ccccc1)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C15H14F3N3O3/c16-15(17,18)12-9-20(6-7-24-12)14(23)11-8-13(22)21(19-11)10-4-2-1-3-5-10/h1-5,8,12,19H,6-7,9H2
• InChIKey: VHDANJSOASUFQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenyl-5-[2-(trifluoromethyl)morpholine-4-carbonyl]-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 2-phenyl-5-[2-(trifluoromethyl)morpholine-4-carbonyl]-1H-pyrazol-3-one
• 别名: 2-phenyl-5-{[2-(trifluoromethyl)morpholin-4-yl]carbonyl}-1,2-dihydro-3H-pyrazol-3-one

理论计算性质

JChem

• Acid pKa: 5.0066204
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5988741
• LogD (pH = 7.4): -0.0585899
• Log P: 1.1392039
• 摩尔折射率: 89.4316 cm^3
• 极化性: 28.916685 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.8
• LOG S: -2.37
• 极化表面积: 67.33 Å^2
• 可自由旋转的化学键: 3