1-[(2-methylphenyl)methyl]-4-{[4-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperazine

• ChemBase编号: 700232
• 分子式: C23H28N4
• 平均质量: 360.49522
• 单一同位素质量: 360.23139692
• SMILES: n1(nccc1)Cc1ccc(CN2CCN(Cc3c(C)cccc3)CC2)cc1
• Canonical SMILES: Cc1ccccc1CN1CCN(CC1)Cc1ccc(cc1)Cn1cccn1
• InChI: InChI=1S/C23H28N4/c1-20-5-2-3-6-23(20)19-26-15-13-25(14-16-26)17-21-7-9-22(10-8-21)18-27-12-4-11-24-27/h2-12H,13-19H2,1H3
• InChIKey: JOMFUULDNZEUST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methylphenyl)methyl]-4-{[4-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperazine
• IUPAC传统名: 1-[(2-methylphenyl)methyl]-4-{[4-(pyrazol-1-ylmethyl)phenyl]methyl}piperazine
• 别名: 1-(2-methylbenzyl)-4-[4-(1H-pyrazol-1-ylmethyl)benzyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2337333
• LogD (pH = 7.4): 2.9763873
• Log P: 4.15199
• 摩尔折射率: 123.8206 cm^3
• 极化性: 43.275864 Å^3
• 极化表面积: 24.3 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: 2.47
• LOG S: -2.93
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 6