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

• ChemBase编号: 645865
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: C(=O)(c1c(OC)cccc1)N1CCN(Cc2oc(c3n[nH]cc3)cc2)CC1
• Canonical SMILES: COc1ccccc1C(=O)N1CCN(CC1)Cc1ccc(o1)c1cc[nH]n1
• InChI: InChI=1S/C20H22N4O3/c1-26-18-5-3-2-4-16(18)20(25)24-12-10-23(11-13-24)14-15-6-7-19(27-15)17-8-9-21-22-17/h2-9H,10-14H2,1H3,(H,21,22)
• InChIKey: NQHUEQSPWAZXAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.207279
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0173718
• LogD (pH = 7.4): 1.9575762
• Log P: 2.0026672
• 摩尔折射率: 102.7757 cm^3
• 极化性: 39.91069 Å^3
• 极化表面积: 74.6 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: 5
• 质子供体: 1
• Log P: 1.48
• LOG S: -3.13
• 极化表面积: 74.6 Å^2
• 可自由旋转的化学键: 5