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

• ChemBase编号: 493624
• 分子式: C24H31FN4O2
• 平均质量: 426.5269432
• 单一同位素质量: 426.24310447
• SMILES: n1(nc(c(c1C)CN1CC(N(Cc2oc(cc2)C)CC1)CCO)C)c1ccc(cc1)F
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(o1)C)Cc1c(C)nn(c1C)c1ccc(cc1)F
• InChI: InChI=1S/C24H31FN4O2/c1-17-4-9-23(31-17)15-28-12-11-27(14-22(28)10-13-30)16-24-18(2)26-29(19(24)3)21-7-5-20(25)6-8-21/h4-9,22,30H,10-16H2,1-3H3
• InChIKey: JCJYGIYSYSRSBR-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-[(5-methylfuran-2-yl)methyl]piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl}-1-[(5-methylfuran-2-yl)methyl]piperazin-2-yl)ethanol
• 别名: 2-{4-{[1-(4-fluorophenyl)-3,5-dimethyl-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): 0.3599996
• LogD (pH = 7.4): 2.1114209
• Log P: 2.73512
• 摩尔折射率: 121.9512 cm^3
• 极化性: 46.47383 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: 4.29
• LOG S: -4.07
• 极化表面积: 57.67 Å^2
• 可自由旋转的化学键: 7