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

• ChemBase编号: 604274
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: N1(Cc2c(C)cccc2)C(CN(Cc2[nH]nc(c2)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1C)Cc1[nH]nc(c1)C
• InChI: InChI=1S/C19H28N4O/c1-15-5-3-4-6-17(15)12-23-9-8-22(14-19(23)7-10-24)13-18-11-16(2)20-21-18/h3-6,11,19,24H,7-10,12-14H2,1-2H3,(H,20,21)
• InChIKey: KPYRTIKCMJIIOP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.58849
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0443704
• LogD (pH = 7.4): 0.71649134
• Log P: 1.7848368
• 摩尔折射率: 99.2889 cm^3
• 极化性: 37.935345 Å^3
• 极化表面积: 55.39 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: 2
• Log P: 2.59
• LOG S: -1.03
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 6