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

• ChemBase编号: 659063
• 分子式: C20H26N6
• 平均质量: 350.46064
• 单一同位素质量: 350.22189486
• SMILES: c1(n(ccn1)C)CN1CCN(Cc2ccc(Cn3nccc3)cc2)CC1
• Canonical SMILES: Cn1ccnc1CN1CCN(CC1)Cc1ccc(cc1)Cn1cccn1
• InChI: InChI=1S/C20H26N6/c1-23-10-8-21-20(23)17-25-13-11-24(12-14-25)15-18-3-5-19(6-4-18)16-26-9-2-7-22-26/h2-10H,11-17H2,1H3
• InChIKey: GWMIPSOWUJPVAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-{[4-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperazine
• IUPAC传统名: 1-[(1-methylimidazol-2-yl)methyl]-4-{[4-(pyrazol-1-ylmethyl)phenyl]methyl}piperazine
• 别名: 1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-[4-(1H-pyrazol-1-ylmethyl)benzyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.87472874
• LogD (pH = 7.4): 1.2404703
• Log P: 1.8169409
• 摩尔折射率: 115.9579 cm^3
• 极化性: 40.035336 Å^3
• 极化表面积: 42.12 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: 4
• 质子供体: 0
• Log P: 0.62
• LOG S: -1.28
• 极化表面积: 42.12 Å^2
• 可自由旋转的化学键: 6