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

• ChemBase编号: 711495
• 分子式: C22H34N4O2
• 平均质量: 386.53096
• 单一同位素质量: 386.26817635
• SMILES: c1(c(n[nH]c1)C1CCCCC1)CN1CC(N(Cc2oc(cc2)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(o1)C)Cc1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C22H34N4O2/c1-17-7-8-21(28-17)16-26-11-10-25(15-20(26)9-12-27)14-19-13-23-24-22(19)18-5-3-2-4-6-18/h7-8,13,18,20,27H,2-6,9-12,14-16H2,1H3,(H,23,24)
• InChIKey: PKGSALMHZRJQDZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.752908
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.42973512
• LogD (pH = 7.4): 2.1650445
• Log P: 2.7247245
• 摩尔折射率: 113.113 cm^3
• 极化性: 43.26959 Å^3
• 极化表面积: 68.53 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: 5
• 质子供体: 2
• Log P: 3.89
• LOG S: -2.87
• 极化表面积: 68.53 Å^2
• 可自由旋转的化学键: 7