1-cyclopentyl-4-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}piperazin-2-one

• ChemBase编号: 342879
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: N1(C(=O)CN(Cc2oc(c3n[nH]cc3)cc2)CC1)C1CCCC1
• Canonical SMILES: O=C1CN(CCN1C1CCCC1)Cc1ccc(o1)c1n[nH]cc1
• InChI: InChI=1S/C17H22N4O2/c22-17-12-20(9-10-21(17)13-3-1-2-4-13)11-14-5-6-16(23-14)15-7-8-18-19-15/h5-8,13H,1-4,9-12H2,(H,18,19)
• InChIKey: IWKZJVWVMHLQAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 1.5337198
• 摩尔折射率: 87.4651 cm^3
• 极化性: 34.6522 Å^3
• 极化表面积: 65.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.207269
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.91040224
• LogD (pH = 7.4): 1.5165466

Provided by Chembridge

• Log P: 1.65
• LOG S: -2.9
• 极化表面积: 65.37 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1