2-(4-{[2-methyl-4-(1H-pyrazol-1-yl)phenyl]methyl}-1-[(4-methylphenyl)methyl]piperazin-2-yl)ethan-1-ol

• ChemBase编号: 572991
• 分子式: C25H32N4O
• 平均质量: 404.54778
• 单一同位素质量: 404.25761166
• SMILES: N1(C(CN(Cc2c(cc(n3nccc3)cc2)C)CC1)CCO)Cc1ccc(cc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)C)Cc1ccc(cc1C)n1cccn1
• InChI: InChI=1S/C25H32N4O/c1-20-4-6-22(7-5-20)17-28-14-13-27(19-25(28)10-15-30)18-23-8-9-24(16-21(23)2)29-12-3-11-26-29/h3-9,11-12,16,25,30H,10,13-15,17-19H2,1-2H3
• InChIKey: NVXKYLORNKHLOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[2-methyl-4-(1H-pyrazol-1-yl)phenyl]methyl}-1-[(4-methylphenyl)methyl]piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[2-methyl-4-(pyrazol-1-yl)phenyl]methyl}-1-[(4-methylphenyl)methyl]piperazin-2-yl)ethanol
• 别名: 2-{1-(4-methylbenzyl)-4-[2-methyl-4-(1H-pyrazol-1-yl)benzyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0161906
• LogD (pH = 7.4): 2.7294054
• Log P: 4.0285215
• 摩尔折射率: 124.5354 cm^3
• 极化性: 48.25168 Å^3
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.78
• LOG S: -3.59
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 7