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

• ChemBase编号: 536530
• 分子式: C17H24N4
• 平均质量: 284.39926
• 单一同位素质量: 284.20009679
• SMILES: n1(nccc1)Cc1c(CN2CC(N(CC2)C)C)cccc1
• Canonical SMILES: CN1CCN(CC1C)Cc1ccccc1Cn1cccn1
• InChI: InChI=1S/C17H24N4/c1-15-12-20(11-10-19(15)2)13-16-6-3-4-7-17(16)14-21-9-5-8-18-21/h3-9,15H,10-14H2,1-2H3
• InChIKey: LKTUATWWUTVRJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,2-dimethyl-4-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperazine
• IUPAC传统名: 1,2-dimethyl-4-{[2-(pyrazol-1-ylmethyl)phenyl]methyl}piperazine
• 别名: 1,2-dimethyl-4-[2-(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): -0.6967221
• LogD (pH = 7.4): 1.0106777
• Log P: 2.3306704
• 摩尔折射率: 98.5856 cm^3
• 极化性: 33.727497 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: 2.68
• LOG S: -2.56
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 4