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

• ChemBase编号: 703195
• 分子式: C23H33FN4O
• 平均质量: 400.5327232
• 单一同位素质量: 400.26383992
• SMILES: n1(nc(cc1C)C)c1c(CN2CC(N(CC=C(C)C)CC2)CCO)cc(cc1)F
• Canonical SMILES: OCCC1CN(CCN1CC=C(C)C)Cc1cc(F)ccc1n1nc(cc1C)C
• InChI: InChI=1S/C23H33FN4O/c1-17(2)7-9-27-11-10-26(16-22(27)8-12-29)15-20-14-21(24)5-6-23(20)28-19(4)13-18(3)25-28/h5-7,13-14,22,29H,8-12,15-16H2,1-4H3
• InChIKey: ZCALLCIWRUSRJN-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-(3-methylbut-2-en-1-yl)piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl}-1-(3-methylbut-2-en-1-yl)piperazin-2-yl)ethanol
• 别名: 2-[4-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-5-fluorobenzyl]-1-(3-methyl-2-buten-1-yl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.35686305
• LogD (pH = 7.4): 2.1275055
• Log P: 3.1120849
• 摩尔折射率: 118.9162 cm^3
• 极化性: 45.378754 Å^3
• 极化表面积: 44.53 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: 5
• 质子供体: 1
• Log P: 4.72
• LOG S: -3.37
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 7