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

• ChemBase编号: 754071
• 分子式: C23H34N4O
• 平均质量: 382.54226
• 单一同位素质量: 382.27326173
• SMILES: c1(c(c2c(ccc(c2)C)C)n[nH]c1)CN1CC(N(CC1)C1CCCC1)CCO
• Canonical SMILES: OCCC1CN(CCN1C1CCCC1)Cc1c[nH]nc1c1cc(C)ccc1C
• InChI: InChI=1S/C23H34N4O/c1-17-7-8-18(2)22(13-17)23-19(14-24-25-23)15-26-10-11-27(20-5-3-4-6-20)21(16-26)9-12-28/h7-8,13-14,20-21,28H,3-6,9-12,15-16H2,1-2H3,(H,24,25)
• InChIKey: GHXHCFQKFOVLMN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.470968
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.58469445
• LogD (pH = 7.4): 2.0172966
• Log P: 3.9101913
• 摩尔折射率: 116.4259 cm^3
• 极化性: 45.96984 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: 3.97
• LOG S: -2.9
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 6