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

• ChemBase编号: 427418
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: N1(C(CN(Cc2cc(n3nccc3)ccc2)CC1)CCO)Cc1oc(cc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(o1)C)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C22H28N4O2/c1-18-6-7-22(28-18)17-25-12-11-24(16-21(25)8-13-27)15-19-4-2-5-20(14-19)26-10-3-9-23-26/h2-7,9-10,14,21,27H,8,11-13,15-17H2,1H3
• InChIKey: IBQWXWWXNJYKQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(5-methylfuran-2-yl)methyl]-4-{[3-(1H-pyrazol-1-yl)phenyl]methyl}piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(5-methylfuran-2-yl)methyl]-4-{[3-(pyrazol-1-yl)phenyl]methyl}piperazin-2-yl}ethanol
• 别名: 2-{1-[(5-methyl-2-furyl)methyl]-4-[3-(1H-pyrazol-1-yl)benzyl]-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): -0.2956272
• LogD (pH = 7.4): 1.4767783
• Log P: 2.2614865
• 摩尔折射率: 111.9936 cm^3
• 极化性: 43.305355 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: 3.5
• LOG S: -2.06
• 极化表面积: 57.67 Å^2
• 可自由旋转的化学键: 7