N-(2-{4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-oxoethyl)methanesulfonamide

• ChemBase编号: 347520
• 分子式: C18H24N4O4S
• 平均质量: 392.47256
• 单一同位素质量: 392.15182627
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)CNS(=O)(=O)C)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1cn[nH]c1C1CCN(CC1)C(=O)CNS(=O)(=O)C
• InChI: InChI=1S/C18H24N4O4S/c1-26-15-5-3-4-14(10-15)16-11-19-21-18(16)13-6-8-22(9-7-13)17(23)12-20-27(2,24)25/h3-5,10-11,13,20H,6-9,12H2,1-2H3,(H,19,21)
• InChIKey: CZGQRRSUKMTHOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-oxoethyl)methanesulfonamide
• IUPAC传统名: N-(2-{4-[4-(3-methoxyphenyl)-2H-pyrazol-3-yl]piperidin-1-yl}-2-oxoethyl)methanesulfonamide
• 别名: N-(2-{4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-oxoethyl)methanesulfonamide

理论计算性质

JChem

• Acid pKa: 9.971656
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.28628477
• LogD (pH = 7.4): -0.28723693
• Log P: -0.28620595
• 摩尔折射率: 102.6907 cm^3
• 极化性: 41.140404 Å^3
• 极化表面积: 104.39 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: 2
• Log P: 1.07
• LOG S: -2.98
• 极化表面积: 104.39 Å^2
• 可自由旋转的化学键: 5