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

• ChemBase编号: 710841
• 分子式: C24H29FN4O2
• 平均质量: 424.5110632
• 单一同位素质量: 424.22745441
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)CN1CC(N(Cc2cc(OC)ccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(c1)OC)Cc1c[nH]nc1c1cccc(c1)F
• InChI: InChI=1S/C24H29FN4O2/c1-31-23-7-2-4-18(12-23)15-29-10-9-28(17-22(29)8-11-30)16-20-14-26-27-24(20)19-5-3-6-21(25)13-19/h2-7,12-14,22,30H,8-11,15-17H2,1H3,(H,26,27)
• InChIKey: UXORMGYYTWOYNL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.403534
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.59938985
• LogD (pH = 7.4): 2.374224
• Log P: 3.2381504
• 摩尔折射率: 121.2225 cm^3
• 极化性: 47.518665 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: 3.78
• LOG S: -2.4
• 极化表面积: 64.62 Å^2
• 可自由旋转的化学键: 7