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

• ChemBase编号: 654855
• 分子式: C19H27FN4O
• 平均质量: 346.4422832
• 单一同位素质量: 346.21688972
• SMILES: N1(C(CN(Cc2c(n3nccc3)ccc(c2)F)CC1)CCO)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C(C)C)Cc1cc(F)ccc1n1cccn1
• InChI: InChI=1S/C19H27FN4O/c1-15(2)23-10-9-22(14-18(23)6-11-25)13-16-12-17(20)4-5-19(16)24-8-3-7-21-24/h3-5,7-8,12,15,18,25H,6,9-11,13-14H2,1-2H3
• InChIKey: LHSGEUXVJGRPCN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9158402
• LogD (pH = 7.4): 0.74789685
• Log P: 2.1932905
• 摩尔折射率: 99.2242 cm^3
• 极化性: 38.40919 Å^3
• 极化表面积: 44.53 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: 5
• 质子供体: 1
• Log P: 3.32
• LOG S: -1.75
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 5