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

• ChemBase编号: 682259
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: c1(c(nn(c1)C)c1ccc(Oc2ccccc2)cc1)CN1C(C(=O)NCC1)CC
• Canonical SMILES: CCC1C(=O)NCCN1Cc1cn(nc1c1ccc(cc1)Oc1ccccc1)C
• InChI: InChI=1S/C23H26N4O2/c1-3-21-23(28)24-13-14-27(21)16-18-15-26(2)25-22(18)17-9-11-20(12-10-17)29-19-7-5-4-6-8-19/h4-12,15,21H,3,13-14,16H2,1-2H3,(H,24,28)
• InChIKey: AJLBFBCUVWCATE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.129214
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5327652
• LogD (pH = 7.4): 3.622494
• Log P: 3.6903439
• 摩尔折射率: 124.3615 cm^3
• 极化性: 45.08639 Å^3
• 极化表面积: 59.39 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: 5
• 质子供体: 1
• Log P: 4.59
• LOG S: -2.55
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5