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

• ChemBase编号: 471866
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: c1(cn(nc1)CC)CN1CC(N(Cc2oc(cc2)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(o1)C)Cc1cnn(c1)CC
• InChI: InChI=1S/C18H28N4O2/c1-3-22-12-16(10-19-22)11-20-7-8-21(17(13-20)6-9-23)14-18-5-4-15(2)24-18/h4-5,10,12,17,23H,3,6-9,11,13-14H2,1-2H3
• InChIKey: UQGCLMHWRZZGFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(1-ethyl-1H-pyrazol-4-yl)methyl]-1-[(5-methylfuran-2-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(1-ethylpyrazol-4-yl)methyl]-1-[(5-methylfuran-2-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{4-[(1-ethyl-1H-pyrazol-4-yl)methyl]-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): -1.2769889
• LogD (pH = 7.4): 0.44409573
• Log P: 0.960336
• 摩尔折射率: 107.2839 cm^3
• 极化性: 36.63369 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: 2.1
• LOG S: -1.6
• 极化表面积: 57.67 Å^2
• 可自由旋转的化学键: 6