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

• ChemBase编号: 765153
• 分子式: C19H27ClN4
• 平均质量: 346.89748
• 单一同位素质量: 346.19242456
• SMILES: c1(c(n(nc1)CCC)C)CN1CCN(Cc2ccc(Cl)cc2)CC1
• Canonical SMILES: CCCn1ncc(c1C)CN1CCN(CC1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C19H27ClN4/c1-3-8-24-16(2)18(13-21-24)15-23-11-9-22(10-12-23)14-17-4-6-19(20)7-5-17/h4-7,13H,3,8-12,14-15H2,1-2H3
• InChIKey: LZTBLRQWCHIDOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-chlorophenyl)methyl]-4-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperazine
• IUPAC传统名: 1-[(4-chlorophenyl)methyl]-4-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperazine
• 别名: 1-(4-chlorobenzyl)-4-[(5-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): 1.5130138
• LogD (pH = 7.4): 3.1865354
• Log P: 3.5970316
• 摩尔折射率: 113.3939 cm^3
• 极化性: 39.167645 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