1-[4-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]-4-methanesulfonylpiperazine

• ChemBase编号: 850112
• 分子式: C11H14ClF3N4O3S
• 平均质量: 374.7670696
• 单一同位素质量: 374.04272367
• SMILES: c1(c(c(nn1C)C(F)(F)F)Cl)C(=O)N1CCN(S(=O)(=O)C)CC1
• Canonical SMILES: O=C(c1n(C)nc(c1Cl)C(F)(F)F)N1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C11H14ClF3N4O3S/c1-17-8(7(12)9(16-17)11(13,14)15)10(20)18-3-5-19(6-4-18)23(2,21)22/h3-6H2,1-2H3
• InChIKey: IQBHBRLUEMZXTR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.055895604
• LogD (pH = 7.4): 0.055895634
• Log P: 0.055895634
• 摩尔折射率: 88.0395 cm^3
• 极化性: 29.14789 Å^3
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.63
• LOG S: -2.47
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 2