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

• ChemBase编号: 849501
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(c2[nH]ncc2)oc(cc1)CN1CC(N(Cc2occc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccco1)Cc1ccc(o1)c1[nH]ncc1
• InChI: InChI=1S/C19H24N4O3/c24-10-6-15-12-22(8-9-23(15)14-16-2-1-11-25-16)13-17-3-4-19(26-17)18-5-7-20-21-18/h1-5,7,11,15,24H,6,8-10,12-14H2,(H,20,21)
• InChIKey: NKSVKNILFFGANC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.222772
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3884182
• LogD (pH = 7.4): 0.3264264
• Log P: 0.827765
• 摩尔折射率: 99.4517 cm^3
• 极化性: 39.08145 Å^3
• 极化表面积: 81.67 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: 2
• Log P: 2.54
• LOG S: -2.96
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 7