methyl 4-{[4-(benzenesulfonyl)piperazin-1-yl]methyl}-1H-pyrazole-3-carboxylate

• ChemBase编号: 650350
• 分子式: C16H20N4O4S
• 平均质量: 364.4194
• 单一同位素质量: 364.12052614
• SMILES: S(=O)(=O)(N1CCN(Cc2c(n[nH]c2)C(=O)OC)CC1)c1ccccc1
• Canonical SMILES: COC(=O)c1n[nH]cc1CN1CCN(CC1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C16H20N4O4S/c1-24-16(21)15-13(11-17-18-15)12-19-7-9-20(10-8-19)25(22,23)14-5-3-2-4-6-14/h2-6,11H,7-10,12H2,1H3,(H,17,18)
• InChIKey: UBMSSCVJEDOWSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[4-(benzenesulfonyl)piperazin-1-yl]methyl}-1H-pyrazole-3-carboxylate
• IUPAC传统名: methyl 4-{[4-(benzenesulfonyl)piperazin-1-yl]methyl}-1H-pyrazole-3-carboxylate
• 别名: methyl 4-{[4-(phenylsulfonyl)-1-piperazinyl]methyl}-1H-pyrazole-3-carboxylate

理论计算性质

JChem

• Acid pKa: 9.9705105
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0458542
• LogD (pH = 7.4): 1.0899668
• Log P: 1.0917327
• 摩尔折射率: 94.0127 cm^3
• 极化性: 36.503456 Å^3
• 极化表面积: 95.6 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: 6
• 质子供体: 1
• Log P: 0.94
• LOG S: -1.65
• 极化表面积: 95.6 Å^2
• 可自由旋转的化学键: 5