2-(4-{[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}piperazin-1-yl)ethan-1-ol

• ChemBase编号: 407403
• 分子式: C24H30N4O
• 平均质量: 390.5212
• 单一同位素质量: 390.2419616
• SMILES: n1(nc(c(c1)CN1CCN(CC1)CCO)c1ccccc1)c1c(ccc(c1)C)C
• Canonical SMILES: OCCN1CCN(CC1)Cc1cn(nc1c1ccccc1)c1cc(C)ccc1C
• InChI: InChI=1S/C24H30N4O/c1-19-8-9-20(2)23(16-19)28-18-22(24(25-28)21-6-4-3-5-7-21)17-27-12-10-26(11-13-27)14-15-29/h3-9,16,18,29H,10-15,17H2,1-2H3
• InChIKey: GSAPNNORPGZXID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}piperazin-1-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl}piperazin-1-yl)ethanol
• 别名: 2-(4-{[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}-1-piperazinyl)ethanol

理论计算性质

JChem

• Acid pKa: 15.593098
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5484358
• LogD (pH = 7.4): 3.323022
• Log P: 4.217397
• 摩尔折射率: 120.1514 cm^3
• 极化性: 47.816418 Å^3
• 极化表面积: 44.53 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: 1
• Log P: 4.64
• LOG S: -3.45
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 6