4-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-1-(2-phenylphenyl)piperazin-2-one

• ChemBase编号: 445694
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: N1(C(=O)CN(Cc2c(nn(c2)CC)C)CC1)c1c(c2ccccc2)cccc1
• Canonical SMILES: CCn1cc(c(n1)C)CN1CCN(C(=O)C1)c1ccccc1c1ccccc1
• InChI: InChI=1S/C23H26N4O/c1-3-26-16-20(18(2)24-26)15-25-13-14-27(23(28)17-25)22-12-8-7-11-21(22)19-9-5-4-6-10-19/h4-12,16H,3,13-15,17H2,1-2H3
• InChIKey: ICEGPEPUBUJXHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-1-(2-phenylphenyl)piperazin-2-one
• IUPAC传统名: 4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-(2-phenylphenyl)piperazin-2-one
• 别名: 1-(2-biphenylyl)-4-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-2-piperazinone

理论计算性质

JChem

• LogD (pH = 7.4): 3.072761
• Log P: 3.0827324
• 摩尔折射率: 123.4892 cm^3
• 极化性: 44.285786 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
• Acid pKa: 17.51958
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6287558

Provided by Chembridge

• Log P: 3.32
• LOG S: -4.77
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0