3-(3-fluorophenyl)-4-[1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]piperazin-2-one

• ChemBase编号: 795429
• 分子式: C16H14F4N4O2
• 平均质量: 370.3015728
• 单一同位素质量: 370.10528859
• SMILES: c1(C(=O)N2C(C(=O)NCC2)c2cc(F)ccc2)cc(nn1C)C(F)(F)F
• Canonical SMILES: O=C1NCCN(C1c1cccc(c1)F)C(=O)c1cc(nn1C)C(F)(F)F
• InChI: InChI=1S/C16H14F4N4O2/c1-23-11(8-12(22-23)16(18,19)20)15(26)24-6-5-21-14(25)13(24)9-3-2-4-10(17)7-9/h2-4,7-8,13H,5-6H2,1H3,(H,21,25)
• InChIKey: ASQCBVYXRWIEDX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.510335
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6851208
• LogD (pH = 7.4): 1.6850915
• Log P: 1.6851214
• 摩尔折射率: 94.7212 cm^3
• 极化性: 30.290207 Å^3
• 极化表面积: 67.23 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: 3
• 质子供体: 1
• Log P: -0.59
• LOG S: -2.71
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 3