2-(4-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1-[(5-methylfuran-2-yl)methyl]piperazin-2-yl)ethan-1-ol

• ChemBase编号: 541768
• 分子式: C22H27FN4O2
• 平均质量: 398.4737832
• 单一同位素质量: 398.21180434
• SMILES: n1(ncc(c1)CN1CC(N(Cc2oc(cc2)C)CC1)CCO)c1ccc(cc1)F
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(o1)C)Cc1cnn(c1)c1ccc(cc1)F
• InChI: InChI=1S/C22H27FN4O2/c1-17-2-7-22(29-17)16-26-10-9-25(15-21(26)8-11-28)13-18-12-24-27(14-18)20-5-3-19(23)4-6-20/h2-7,12,14,21,28H,8-11,13,15-16H2,1H3
• InChIKey: YRKXFTRGRQQKEJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.9217415
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.17226824
• LogD (pH = 7.4): 1.8919257
• Log P: 2.4041884
• 摩尔折射率: 112.21 cm^3
• 极化性: 42.951176 Å^3
• 极化表面积: 57.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.85
• LOG S: -3.26
• 极化表面积: 57.67 Å^2
• 可自由旋转的化学键: 7