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

• ChemBase编号: 320048
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: N1(C(CN(CC1)CCCn1nccc1)CCO)Cc1oc(cc1)C
• Canonical SMILES: OCCC1CN(CCCn2cccn2)CCN1Cc1ccc(o1)C
• InChI: InChI=1S/C18H28N4O2/c1-16-4-5-18(24-16)15-21-12-11-20(14-17(21)6-13-23)8-3-10-22-9-2-7-19-22/h2,4-5,7,9,17,23H,3,6,8,10-15H2,1H3
• InChIKey: PUWMLOFYNMSARE-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)propyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(5-methylfuran-2-yl)methyl]-4-[3-(pyrazol-1-yl)propyl]piperazin-2-yl}ethanol
• 别名: 2-{1-[(5-methyl-2-furyl)methyl]-4-[3-(1H-pyrazol-1-yl)propyl]-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): -2.0785625
• LogD (pH = 7.4): -0.31625983
• Log P: 0.7407356
• 摩尔折射率: 106.8771 cm^3
• 极化性: 36.637833 Å^3
• 极化表面积: 57.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.11
• LOG S: -1.47
• 极化表面积: 57.67 Å^2
• 可自由旋转的化学键: 8