1-{[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]methyl}-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine

• ChemBase编号: 505680
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: c1(n(ccn1)C)CN1CCN(Cc2c(n3nccc3)ccc(c2)OC)CC1
• Canonical SMILES: COc1ccc(c(c1)CN1CCN(CC1)Cc1nccn1C)n1cccn1
• InChI: InChI=1S/C20H26N6O/c1-23-9-7-21-20(23)16-25-12-10-24(11-13-25)15-17-14-18(27-2)4-5-19(17)26-8-3-6-22-26/h3-9,14H,10-13,15-16H2,1-2H3
• InChIKey: ULMSPEAQHUNYIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]methyl}-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine
• IUPAC传统名: 1-{[5-methoxy-2-(pyrazol-1-yl)phenyl]methyl}-4-[(1-methylimidazol-2-yl)methyl]piperazine
• 别名: 1-[5-methoxy-2-(1H-pyrazol-1-yl)benzyl]-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.88011813
• LogD (pH = 7.4): 1.1768934
• Log P: 1.592755
• 摩尔折射率: 107.2668 cm^3
• 极化性: 41.462894 Å^3
• 极化表面积: 51.35 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: 5
• 质子供体: 0
• Log P: 0.87
• LOG S: -1.61
• 极化表面积: 51.35 Å^2
• 可自由旋转的化学键: 6