4-[3-(1H-pyrazol-4-yl)benzoyl]-2-(trifluoromethyl)morpholine

• ChemBase编号: 535537
• 分子式: C15H14F3N3O2
• 平均质量: 325.2857696
• 单一同位素质量: 325.10381136
• SMILES: N1(C(=O)c2cc(c3c[nH]nc3)ccc2)CC(C(F)(F)F)OCC1
• Canonical SMILES: O=C(c1cccc(c1)c1c[nH]nc1)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C15H14F3N3O2/c16-15(17,18)13-9-21(4-5-23-13)14(22)11-3-1-2-10(6-11)12-7-19-20-8-12/h1-3,6-8,13H,4-5,9H2,(H,19,20)
• InChIKey: BZUHJVDAFKHSGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(1H-pyrazol-4-yl)benzoyl]-2-(trifluoromethyl)morpholine
• IUPAC传统名: 4-[3-(1H-pyrazol-4-yl)benzoyl]-2-(trifluoromethyl)morpholine
• 别名: 4-[3-(1H-pyrazol-4-yl)benzoyl]-2-(trifluoromethyl)morpholine

理论计算性质

JChem

• Acid pKa: 14.546975
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0189276
• LogD (pH = 7.4): 2.0190094
• Log P: 2.0190105
• 摩尔折射率: 77.9482 cm^3
• 极化性: 29.366024 Å^3
• 极化表面积: 58.22 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: 1.06
• LOG S: -2.48
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 3