1-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]-2-methyl-4-(4-methylphenyl)piperazine

• ChemBase编号: 532369
• 分子式: C17H20F2N4O
• 平均质量: 334.3637064
• 单一同位素质量: 334.16051772
• SMILES: c1(nn(cc1)C(F)F)C(=O)N1C(CN(c2ccc(cc2)C)CC1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(C(C1)C)C(=O)c1ccn(n1)C(F)F
• InChI: InChI=1S/C17H20F2N4O/c1-12-3-5-14(6-4-12)21-9-10-22(13(2)11-21)16(24)15-7-8-23(20-15)17(18)19/h3-8,13,17H,9-11H2,1-2H3
• InChIKey: UAMSHYZEGHSDRE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6660173
• LogD (pH = 7.4): 3.679765
• Log P: 3.679943
• 摩尔折射率: 99.4787 cm^3
• 极化性: 32.28268 Å^3
• 极化表面积: 41.37 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: 2
• 质子供体: 0
• Log P: 0.84
• LOG S: -2.36
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3