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

• ChemBase编号: 472755
• 分子式: C19H23FN4O
• 平均质量: 342.4105232
• 单一同位素质量: 342.1855896
• SMILES: c1(c(nn(c1)CC=C)C)CN1CC(=O)N(Cc2c(F)cccc2)CC1
• Canonical SMILES: C=CCn1nc(c(c1)CN1CCN(C(=O)C1)Cc1ccccc1F)C
• InChI: InChI=1S/C19H23FN4O/c1-3-8-24-13-17(15(2)21-24)11-22-9-10-23(19(25)14-22)12-16-6-4-5-7-18(16)20/h3-7,13H,1,8-12,14H2,2H3
• InChIKey: PEWVGUQLCLZOBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluorophenyl)methyl]-4-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}piperazin-2-one
• IUPAC传统名: 1-[(2-fluorophenyl)methyl]-4-{[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}piperazin-2-one
• 别名: 4-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-1-(2-fluorobenzyl)piperazin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.651357
• LogD (pH = 7.4): 2.0119398
• Log P: 2.0191655
• 摩尔折射率: 107.8185 cm^3
• 极化性: 36.48019 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.0
• LOG S: -4.26
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6