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

• ChemBase编号: 487489
• 分子式: C16H24N4O2
• 平均质量: 304.38736
• 单一同位素质量: 304.18992603
• SMILES: N1(C(CN(Cc2n[nH]cc2)CC1)CCO)Cc1oc(cc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(o1)C)Cc1n[nH]cc1
• InChI: InChI=1S/C16H24N4O2/c1-13-2-3-16(22-13)12-20-8-7-19(11-15(20)5-9-21)10-14-4-6-17-18-14/h2-4,6,15,21H,5,7-12H2,1H3,(H,17,18)
• InChIKey: LOCVOFCBOJRCCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(5-methylfuran-2-yl)methyl]-4-(1H-pyrazol-3-ylmethyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(5-methylfuran-2-yl)methyl]-4-(1H-pyrazol-3-ylmethyl)piperazin-2-yl}ethanol
• 别名: 2-[1-[(5-methyl-2-furyl)methyl]-4-(1H-pyrazol-3-ylmethyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 14.18295
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5116241
• LogD (pH = 7.4): 0.15780255
• Log P: 0.56132394
• 摩尔折射率: 86.7971 cm^3
• 极化性: 33.035583 Å^3
• 极化表面积: 68.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.55
• LOG S: -0.66
• 极化表面积: 68.53 Å^2
• 可自由旋转的化学键: 6