1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-[(4-chlorophenyl)methyl]piperazine

• ChemBase编号: 497004
• 分子式: C18H24Cl2N4
• 平均质量: 367.31596
• 单一同位素质量: 366.13780215
• SMILES: c1(c(n(nc1CC)C)Cl)CN1CCN(Cc2ccc(Cl)cc2)CC1
• Canonical SMILES: CCc1nn(c(c1CN1CCN(CC1)Cc1ccc(cc1)Cl)Cl)C
• InChI: InChI=1S/C18H24Cl2N4/c1-3-17-16(18(20)22(2)21-17)13-24-10-8-23(9-11-24)12-14-4-6-15(19)7-5-14/h4-7H,3,8-13H2,1-2H3
• InChIKey: YRAMRTQEPKKDPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-[(4-chlorophenyl)methyl]piperazine
• IUPAC传统名: 1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-[(4-chlorophenyl)methyl]piperazine
• 别名: 1-(4-chlorobenzyl)-4-[(5-chloro-3-ethyl-1-methyl-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): 2.0254254
• LogD (pH = 7.4): 3.4791048
• Log P: 3.6691015
• 摩尔折射率: 112.9959 cm^3
• 极化性: 39.22898 Å^3
• 极化表面积: 24.3 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: 3
• 质子供体: 0
• Log P: 2.88
• LOG S: -3.33
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5