1-[(3-chlorophenyl)methyl]-4-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperazine

• ChemBase编号: 645910
• 分子式: C19H27ClN4
• 平均质量: 346.89748
• 单一同位素质量: 346.19242456
• SMILES: c1(c(nn(c1)CCC)C)CN1CCN(Cc2cc(Cl)ccc2)CC1
• Canonical SMILES: CCCn1nc(c(c1)CN1CCN(CC1)Cc1cccc(c1)Cl)C
• InChI: InChI=1S/C19H27ClN4/c1-3-7-24-15-18(16(2)21-24)14-23-10-8-22(9-11-23)13-17-5-4-6-19(20)12-17/h4-6,12,15H,3,7-11,13-14H2,1-2H3
• InChIKey: AAHMKYQZVKFEAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-chlorophenyl)methyl]-4-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperazine
• IUPAC传统名: 1-[(3-chlorophenyl)methyl]-4-[(3-methyl-1-propylpyrazol-4-yl)methyl]piperazine
• 别名: 1-(3-chlorobenzyl)-4-[(3-methyl-1-propyl-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): 1.4764413
• LogD (pH = 7.4): 3.1383526
• Log P: 3.5288405
• 摩尔折射率: 112.8357 cm^3
• 极化性: 39.166786 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: 2.52
• LOG S: -2.87
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 6