1,2-dimethyl-4-{[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl}piperazine

• ChemBase编号: 574515
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: c1(c(nn(c1)C)c1ccc(Oc2ccccc2)cc1)CN1CC(N(CC1)C)C
• Canonical SMILES: CN1CCN(CC1C)Cc1cn(nc1c1ccc(cc1)Oc1ccccc1)C
• InChI: InChI=1S/C23H28N4O/c1-18-15-27(14-13-25(18)2)17-20-16-26(3)24-23(20)19-9-11-22(12-10-19)28-21-7-5-4-6-8-21/h4-12,16,18H,13-15,17H2,1-3H3
• InChIKey: MHWRNFKFDKMEMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,2-dimethyl-4-{[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl}piperazine
• IUPAC传统名: 1,2-dimethyl-4-{[1-methyl-3-(4-phenoxyphenyl)pyrazol-4-yl]methyl}piperazine
• 别名: 1,2-dimethyl-4-{[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl}piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1465838
• LogD (pH = 7.4): 2.8664176
• Log P: 4.13956
• 摩尔折射率: 124.978 cm^3
• 极化性: 45.45845 Å^3
• 极化表面积: 33.53 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: 5
• 质子供体: 0
• Log P: 4.86
• LOG S: -2.91
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 5