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

• ChemBase编号: 415587
• 分子式: C26H33FN4O
• 平均质量: 436.5648232
• 单一同位素质量: 436.26383992
• SMILES: n1(nc(c(c1C)CN1CC(N(CCc2ccccc2)CC1)CCO)C)c1ccc(cc1)F
• Canonical SMILES: OCCC1CN(CCN1CCc1ccccc1)Cc1c(C)nn(c1C)c1ccc(cc1)F
• InChI: InChI=1S/C26H33FN4O/c1-20-26(21(2)31(28-20)24-10-8-23(27)9-11-24)19-29-15-16-30(25(18-29)13-17-32)14-12-22-6-4-3-5-7-22/h3-11,25,32H,12-19H2,1-2H3
• InChIKey: PTDHVCAMJXFRPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921761
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8515201
• LogD (pH = 7.4): 2.5958307
• Log P: 3.7639732
• 摩尔折射率: 129.1656 cm^3
• 极化性: 49.617813 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: 4.93
• LOG S: -4.5
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 8