2-{1-[(4-methylphenyl)methyl]-4-{[5-(propan-2-yl)-1H-pyrazol-3-yl]methyl}piperazin-2-yl}ethan-1-ol

• ChemBase编号: 830376
• 分子式: C21H32N4O
• 平均质量: 356.50498
• 单一同位素质量: 356.25761166
• SMILES: n1[nH]c(cc1CN1CC(N(Cc2ccc(cc2)C)CC1)CCO)C(C)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)C)Cc1n[nH]c(c1)C(C)C
• InChI: InChI=1S/C21H32N4O/c1-16(2)21-12-19(22-23-21)14-24-9-10-25(20(15-24)8-11-26)13-18-6-4-17(3)5-7-18/h4-7,12,16,20,26H,8-11,13-15H2,1-3H3,(H,22,23)
• InChIKey: ZEMRBBGYXDQHRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-methylphenyl)methyl]-4-{[5-(propan-2-yl)-1H-pyrazol-3-yl]methyl}piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(5-isopropyl-1H-pyrazol-3-yl)methyl]-1-[(4-methylphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[4-[(5-isopropyl-1H-pyrazol-3-yl)methyl]-1-(4-methylbenzyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 14.176841
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.38521612
• LogD (pH = 7.4): 2.1543863
• Log P: 2.901994
• 摩尔折射率: 108.443 cm^3
• 极化性: 41.624462 Å^3
• 极化表面积: 55.39 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: 4
• 质子供体: 2
• Log P: 3.57
• LOG S: -2.67
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 6