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

• ChemBase编号: 538797
• 分子式: C21H31FN4O2
• 平均质量: 390.4948432
• 单一同位素质量: 390.24310447
• SMILES: N1(Cc2c(cc(cc2)OC)F)C(CN(Cc2n[nH]c(c2)C(C)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1F)OC)Cc1n[nH]c(c1)C(C)C
• InChI: InChI=1S/C21H31FN4O2/c1-15(2)21-10-17(23-24-21)13-25-7-8-26(18(14-25)6-9-27)12-16-4-5-19(28-3)11-20(16)22/h4-5,10-11,15,18,27H,6-9,12-14H2,1-3H3,(H,23,24)
• InChIKey: TXWXHOQTGWBSGJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.176841
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.89222854
• LogD (pH = 7.4): 2.2362094
• Log P: 2.373603
• 摩尔折射率: 110.0814 cm^3
• 极化性: 42.023056 Å^3
• 极化表面积: 64.62 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: 2
• Log P: 3.27
• LOG S: -2.08
• 极化表面积: 64.62 Å^2
• 可自由旋转的化学键: 6