1-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]-4-[3-(trifluoromethyl)phenyl]piperazine

• ChemBase编号: 849049
• 分子式: C18H21F3N4O
• 平均质量: 366.3807496
• 单一同位素质量: 366.16674597
• SMILES: c1(C(=O)N2CCN(c3cc(C(F)(F)F)ccc3)CC2)cn(nc1)C(C)C
• Canonical SMILES: O=C(c1cnn(c1)C(C)C)N1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H21F3N4O/c1-13(2)25-12-14(11-22-25)17(26)24-8-6-23(7-9-24)16-5-3-4-15(10-16)18(19,20)21/h3-5,10-13H,6-9H2,1-2H3
• InChIKey: NHBOBQUMHWWWJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]-4-[3-(trifluoromethyl)phenyl]piperazine
• IUPAC传统名: 1-(1-isopropylpyrazole-4-carbonyl)-4-[3-(trifluoromethyl)phenyl]piperazine
• 别名: 1-[(1-isopropyl-1H-pyrazol-4-yl)carbonyl]-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): 3.0880687
• LogD (pH = 7.4): 3.0885632
• Log P: 3.0885696
• 摩尔折射率: 105.5229 cm^3
• 极化性: 33.89868 Å^3
• 极化表面积: 41.37 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: 2
• 质子供体: 0
• Log P: 2.21
• LOG S: -3.76
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4