2-(4-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}-1-[(5-methylfuran-2-yl)methyl]piperazin-2-yl)ethan-1-ol

• ChemBase编号: 577241
• 分子式: C24H32N4O2
• 平均质量: 408.53648
• 单一同位素质量: 408.25252628
• SMILES: c1(c(n2nccc2)cc(cc1C)C)CN1CC(N(Cc2oc(cc2)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(o1)C)Cc1c(C)cc(cc1n1cccn1)C
• InChI: InChI=1S/C24H32N4O2/c1-18-13-19(2)23(24(14-18)28-9-4-8-25-28)17-26-10-11-27(21(15-26)7-12-29)16-22-6-5-20(3)30-22/h4-6,8-9,13-14,21,29H,7,10-12,15-17H2,1-3H3
• InChIKey: FDXXOIXYUWAKOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}-1-[(5-methylfuran-2-yl)methyl]piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[2,4-dimethyl-6-(pyrazol-1-yl)phenyl]methyl}-1-[(5-methylfuran-2-yl)methyl]piperazin-2-yl)ethanol
• 别名: 2-{4-[2,4-dimethyl-6-(1H-pyrazol-1-yl)benzyl]-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): 0.50630146
• LogD (pH = 7.4): 2.2735229
• Log P: 3.2883294
• 摩尔折射率: 122.076 cm^3
• 极化性: 46.83736 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: 4.45
• LOG S: -3.24
• 极化表面积: 57.67 Å^2
• 可自由旋转的化学键: 7