3-(1-methyl-1H-pyrazol-5-yl)-1-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}propan-1-one

• ChemBase编号: 477413
• 分子式: C18H21F3N4O
• 平均质量: 366.3807496
• 单一同位素质量: 366.16674597
• SMILES: C(c1cc(N2CCN(C(=O)CCc3n(ncc3)C)CC2)ccc1)(F)(F)F
• Canonical SMILES: O=C(N1CCN(CC1)c1cccc(c1)C(F)(F)F)CCc1ccnn1C
• InChI: InChI=1S/C18H21F3N4O/c1-23-15(7-8-22-23)5-6-17(26)25-11-9-24(10-12-25)16-4-2-3-14(13-16)18(19,20)21/h2-4,7-8,13H,5-6,9-12H2,1H3
• InChIKey: ZEMCCTTYYJZDCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-pyrazol-5-yl)-1-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}propan-1-one
• IUPAC传统名: 3-(2-methylpyrazol-3-yl)-1-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}propan-1-one
• 别名: 1-[3-(1-methyl-1H-pyrazol-5-yl)propanoyl]-4-[3-(trifluoromethyl)phenyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5034041
• LogD (pH = 7.4): 2.5040066
• Log P: 2.5040143
• 摩尔折射率: 105.0394 cm^3
• 极化性: 34.09361 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.42
• LOG S: -3.94
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5