4-{3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-4-oxobutane-1-sulfonamide

• ChemBase编号: 503534
• 分子式: C19H26N4O3S
• 平均质量: 390.49974
• 单一同位素质量: 390.17256171
• SMILES: c1(c(c2ccc(cc2)C)cn[nH]1)C1CN(C(=O)CCCS(=O)(=O)N)CCC1
• Canonical SMILES: Cc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)C(=O)CCCS(=O)(=O)N
• InChI: InChI=1S/C19H26N4O3S/c1-14-6-8-15(9-7-14)17-12-21-22-19(17)16-4-2-10-23(13-16)18(24)5-3-11-27(20,25)26/h6-9,12,16H,2-5,10-11,13H2,1H3,(H,21,22)(H2,20,25,26)
• InChIKey: JMBBRJHBLXPWFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-4-oxobutane-1-sulfonamide
• IUPAC传统名: 4-{3-[4-(4-methylphenyl)-2H-pyrazol-3-yl]piperidin-1-yl}-4-oxobutane-1-sulfonamide
• 别名: 4-{3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-4-oxobutane-1-sulfonamide

理论计算性质

JChem

• Acid pKa: 11.700092
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.88056386
• LogD (pH = 7.4): 0.8806104
• Log P: 0.88063055
• 摩尔折射率: 105.8514 cm^3
• 极化性: 42.209793 Å^3
• 极化表面积: 109.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.83
• LOG S: -3.61
• 极化表面积: 109.15 Å^2
• 可自由旋转的化学键: 6