4-[1-(difluoromethyl)-1H-pyrazole-5-carbonyl]-1-[(4-methoxyphenyl)methyl]piperazin-2-one

• ChemBase编号: 541743
• 分子式: C17H18F2N4O3
• 平均质量: 364.3466264
• 单一同位素质量: 364.1346969
• SMILES: c1(n(ncc1)C(F)F)C(=O)N1CC(=O)N(Cc2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)CN1CCN(CC1=O)C(=O)c1ccnn1C(F)F
• InChI: InChI=1S/C17H18F2N4O3/c1-26-13-4-2-12(3-5-13)10-21-8-9-22(11-15(21)24)16(25)14-6-7-20-23(14)17(18)19/h2-7,17H,8-11H2,1H3
• InChIKey: BROQYSRGJDBVJS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.40242
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.059524
• LogD (pH = 7.4): 1.0595274
• Log P: 1.0595274
• 摩尔折射率: 100.5266 cm^3
• 极化性: 33.22909 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.7
• LOG S: -2.57
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5