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

• ChemBase编号: 326388
• 分子式: C16H16F3N3O2
• 平均质量: 339.3123496
• 单一同位素质量: 339.11946143
• SMILES: N1(C(=O)c2cc(Cn3nccc3)ccc2)CC(C(F)(F)F)OCC1
• Canonical SMILES: O=C(c1cccc(c1)Cn1cccn1)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C16H16F3N3O2/c17-16(18,19)14-11-21(7-8-24-14)15(23)13-4-1-3-12(9-13)10-22-6-2-5-20-22/h1-6,9,14H,7-8,10-11H2
• InChIKey: JMGUFWZQQXIBDV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.219811
• LogD (pH = 7.4): 2.2199328
• Log P: 2.2199342
• 摩尔折射率: 92.6406 cm^3
• 极化性: 29.867771 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: 0.56
• LOG S: -2.15
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4