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

• ChemBase编号: 549163
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: c1(c(nn(c1)CCC)C)CN1CC(N(Cc2oc(cc2)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(o1)C)Cc1cn(nc1C)CCC
• InChI: InChI=1S/C20H32N4O2/c1-4-8-24-13-18(17(3)21-24)12-22-9-10-23(19(14-22)7-11-25)15-20-6-5-16(2)26-20/h5-6,13,19,25H,4,7-12,14-15H2,1-3H3
• InChIKey: XCNMSOSIQQZJNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-1-[(5-methylfuran-2-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(3-methyl-1-propylpyrazol-4-yl)methyl]-1-[(5-methylfuran-2-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{1-[(5-methyl-2-furyl)methyl]-4-[(3-methyl-1-propyl-1H-pyrazol-4-yl)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): -0.6682146
• LogD (pH = 7.4): 1.0642488
• Log P: 1.6142286
• 摩尔折射率: 116.3994 cm^3
• 极化性: 40.234993 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: 2.84
• LOG S: -2.47
• 极化表面积: 57.67 Å^2
• 可自由旋转的化学键: 6