4-{[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-methyl-1-(2-methylpropyl)piperazin-2-one

• ChemBase编号: 404669
• 分子式: C19H25FN4O
• 平均质量: 344.4264032
• 单一同位素质量: 344.20123966
• SMILES: n1(ncc(c1)CN1C(C(=O)N(CC1)CC(C)C)C)c1c(F)cccc1
• Canonical SMILES: CC(CN1CCN(C(C1=O)C)Cc1cnn(c1)c1ccccc1F)C
• InChI: InChI=1S/C19H25FN4O/c1-14(2)11-23-9-8-22(15(3)19(23)25)12-16-10-21-24(13-16)18-7-5-4-6-17(18)20/h4-7,10,13-15H,8-9,11-12H2,1-3H3
• InChIKey: YQDQAOWWARXOTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-methyl-1-(2-methylpropyl)piperazin-2-one
• IUPAC传统名: 4-{[1-(2-fluorophenyl)pyrazol-4-yl]methyl}-3-methyl-1-(2-methylpropyl)piperazin-2-one
• 别名: 4-{[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1-isobutyl-3-methyl-2-piperazinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4581058
• LogD (pH = 7.4): 2.893436
• Log P: 2.9030983
• 摩尔折射率: 97.1481 cm^3
• 极化性: 37.480385 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 3.04
• LOG S: -4.31
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5