1-[(4-chlorophenyl)methyl]-4-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]piperazine

• ChemBase编号: 501783
• 分子式: C17H23ClN4
• 平均质量: 318.84432
• 单一同位素质量: 318.16112444
• SMILES: c1(c(n(nc1)C)C)CN1CCN(Cc2ccc(Cl)cc2)CC1
• Canonical SMILES: Clc1ccc(cc1)CN1CCN(CC1)Cc1cnn(c1C)C
• InChI: InChI=1S/C17H23ClN4/c1-14-16(11-19-20(14)2)13-22-9-7-21(8-10-22)12-15-3-5-17(18)6-4-15/h3-6,11H,7-10,12-13H2,1-2H3
• InChIKey: QLHSAEZNKMYHGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-chlorophenyl)methyl]-4-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]piperazine
• IUPAC传统名: 1-[(4-chlorophenyl)methyl]-4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazine
• 别名: 1-(4-chlorobenzyl)-4-[(1,5-dimethyl-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): 0.5803201
• LogD (pH = 7.4): 2.2721095
• Log P: 2.7177014
• 摩尔折射率: 104.1213 cm^3
• 极化性: 35.481903 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.46
• LOG S: -1.76
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 4