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

• ChemBase编号: 334257
• 分子式: C26H34N4O
• 平均质量: 418.57436
• 单一同位素质量: 418.27326173
• SMILES: c1(c(nn(c1)C)c1ccccc1)CN1CC(N(CC1)CCCc1ccccc1)CCO
• Canonical SMILES: OCCC1CN(CCN1CCCc1ccccc1)Cc1cn(nc1c1ccccc1)C
• InChI: InChI=1S/C26H34N4O/c1-28-19-24(26(27-28)23-12-6-3-7-13-23)20-29-16-17-30(25(21-29)14-18-31)15-8-11-22-9-4-2-5-10-22/h2-7,9-10,12-13,19,25,31H,8,11,14-18,20-21H2,1H3
• InChIKey: UQECSUXYMZJBMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 50.80333 Å^3
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 15.921761
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9721618
• LogD (pH = 7.4): 2.619217
• Log P: 4.110026
• 摩尔折射率: 139.1149 cm^3

Provided by Chembridge

• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 5
• 质子供体: 1
• Log P: 4.38
• LOG S: -3.98