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

• ChemBase编号: 600622
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: N1(C(CN(Cc2n[nH]c(c2)CC(C)C)CC1)CCO)Cc1oc(cc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(o1)C)Cc1n[nH]c(c1)CC(C)C
• InChI: InChI=1S/C20H32N4O2/c1-15(2)10-17-11-18(22-21-17)12-23-7-8-24(19(13-23)6-9-25)14-20-5-4-16(3)26-20/h4-5,11,15,19,25H,6-10,12-14H2,1-3H3,(H,21,22)
• InChIKey: FPYPFFLWBMCETP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.343021
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.06494538
• LogD (pH = 7.4): 1.6070576
• Log P: 2.0149953
• 摩尔折射率: 105.6204 cm^3
• 极化性: 40.317276 Å^3
• 极化表面积: 68.53 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: 5
• 质子供体: 2
• Log P: 3.28
• LOG S: -2.19
• 极化表面积: 68.53 Å^2
• 可自由旋转的化学键: 7