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

• ChemBase编号: 394009
• 分子式: C22H34N4O
• 平均质量: 370.53156
• 单一同位素质量: 370.27326173
• SMILES: c1(c(n(nc1)CCC)C)CN1CC(N(Cc2c(C)cccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1C)Cc1cnn(c1C)CCC
• InChI: InChI=1S/C22H34N4O/c1-4-10-26-19(3)21(14-23-26)15-24-11-12-25(22(17-24)9-13-27)16-20-8-6-5-7-18(20)2/h5-8,14,22,27H,4,9-13,15-17H2,1-3H3
• InChIKey: KCIDLKYJMMFOGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-1-[(2-methylphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(5-methyl-1-propylpyrazol-4-yl)methyl]-1-[(2-methylphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{1-(2-methylbenzyl)-4-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-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): 0.06337964
• LogD (pH = 7.4): 1.8159287
• Log P: 2.9360332
• 摩尔折射率: 124.4582 cm^3
• 极化性: 43.38713 Å^3
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.62
• LOG S: -2.39
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 6