4-{[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-1-methylpiperazin-2-one

• ChemBase编号: 601991
• 分子式: C22H22F2N4O
• 平均质量: 396.4330864
• 单一同位素质量: 396.17616778
• SMILES: n1(nc(c(c1)CN1CC(=O)N(CC1)C)c1c(C)cccc1)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1cc(c(n1)c1ccccc1C)CN1CCN(C(=O)C1)C
• InChI: InChI=1S/C22H22F2N4O/c1-15-5-3-4-6-18(15)22-16(12-27-10-9-26(2)21(29)14-27)13-28(25-22)20-8-7-17(23)11-19(20)24/h3-8,11,13H,9-10,12,14H2,1-2H3
• InChIKey: OUQUJKSJSQUWSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-1-methylpiperazin-2-one
• IUPAC传统名: 4-{[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl}-1-methylpiperazin-2-one
• 别名: 4-{[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-1-methyl-2-piperazinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0305593
• LogD (pH = 7.4): 3.7547152
• Log P: 3.7792299
• 摩尔折射率: 108.9318 cm^3
• 极化性: 42.473022 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.59
• LOG S: -5.16
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4