4-(4-methoxyphenyl)-2-methyl-1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}piperazine

• ChemBase编号: 346785
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1(c2n[nH]cc2)oc(cc1)CN1C(CN(c2ccc(cc2)OC)CC1)C
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1)C)Cc1ccc(o1)c1cc[nH]n1
• InChI: InChI=1S/C20H24N4O2/c1-15-13-24(16-3-5-17(25-2)6-4-16)12-11-23(15)14-18-7-8-20(26-18)19-9-10-21-22-19/h3-10,15H,11-14H2,1-2H3,(H,21,22)
• InChIKey: AKGUTZOSYGOTPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methoxyphenyl)-2-methyl-1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}piperazine
• IUPAC传统名: 4-(4-methoxyphenyl)-2-methyl-1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}piperazine
• 别名: 4-(4-methoxyphenyl)-2-methyl-1-{[5-(1H-pyrazol-3-yl)-2-furyl]methyl}piperazine

理论计算性质

JChem

• Acid pKa: 13.2072735
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8475542
• LogD (pH = 7.4): 2.5995605
• Log P: 3.2292936
• 摩尔折射率: 102.7513 cm^3
• 极化性: 40.066753 Å^3
• 极化表面积: 57.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.92
• LOG S: -3.25
• 极化表面积: 57.53 Å^2
• 可自由旋转的化学键: 5