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

• ChemBase编号: 539252
• 分子式: C24H31FN4O2
• 平均质量: 426.5269432
• 单一同位素质量: 426.24310447
• SMILES: n1(nc(cc1C)C)c1c(CN2CC(N(Cc3oc(cc3)C)CC2)CCO)cc(cc1)F
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(o1)C)Cc1cc(F)ccc1n1nc(cc1C)C
• InChI: InChI=1S/C24H31FN4O2/c1-17-12-18(2)29(26-17)24-7-5-21(25)13-20(24)14-27-9-10-28(22(15-27)8-11-30)16-23-6-4-19(3)31-23/h4-7,12-13,22,30H,8-11,14-16H2,1-3H3
• InChIKey: HREVIVNIJZMOEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)-5-fluorophenyl]methyl}-1-[(5-methylfuran-2-yl)methyl]piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl}-1-[(5-methylfuran-2-yl)methyl]piperazin-2-yl)ethanol
• 别名: 2-{4-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-5-fluorobenzyl]-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): 0.3505635
• LogD (pH = 7.4): 2.1041963
• Log P: 2.73512
• 摩尔折射率: 121.9512 cm^3
• 极化性: 46.474323 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: 4.39
• LOG S: -3.4
• 极化表面积: 57.67 Å^2
• 可自由旋转的化学键: 7