1-[1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]-4-(2-propoxyethyl)piperazine

• ChemBase编号: 626526
• 分子式: C15H23F3N4O2
• 平均质量: 348.3639296
• 单一同位素质量: 348.17731066
• SMILES: c1(cc(nn1C)C(F)(F)F)C(=O)N1CCN(CC1)CCOCCC
• Canonical SMILES: CCCOCCN1CCN(CC1)C(=O)c1cc(nn1C)C(F)(F)F
• InChI: InChI=1S/C15H23F3N4O2/c1-3-9-24-10-8-21-4-6-22(7-5-21)14(23)12-11-13(15(16,17)18)19-20(12)2/h11H,3-10H2,1-2H3
• InChIKey: VFRPLGBGOBDSOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]-4-(2-propoxyethyl)piperazine
• IUPAC传统名: 1-[2-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]-4-(2-propoxyethyl)piperazine
• 别名: 1-{[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}-4-(2-propoxyethyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.45349097
• LogD (pH = 7.4): 1.501692
• Log P: 1.5622727
• 摩尔折射率: 95.6786 cm^3
• 极化性: 31.041836 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.36
• LOG S: -2.05
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 7