2-methanesulfonamido-N-{3-methyl-1-[(3-methylphenyl)methyl]-1H-pyrazol-5-yl}propanamide

• ChemBase编号: 551731
• 分子式: C16H22N4O3S
• 平均质量: 350.43588
• 单一同位素质量: 350.14126158
• SMILES: c1(n(nc(c1)C)Cc1cc(ccc1)C)NC(=O)C(NS(=O)(=O)C)C
• Canonical SMILES: O=C(C(NS(=O)(=O)C)C)Nc1cc(nn1Cc1cccc(c1)C)C
• InChI: InChI=1S/C16H22N4O3S/c1-11-6-5-7-14(8-11)10-20-15(9-12(2)18-20)17-16(21)13(3)19-24(4,22)23/h5-9,13,19H,10H2,1-4H3,(H,17,21)
• InChIKey: SUKIKIMJUOCTOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methanesulfonamido-N-{3-methyl-1-[(3-methylphenyl)methyl]-1H-pyrazol-5-yl}propanamide
• IUPAC传统名: 2-methanesulfonamido-N-{5-methyl-2-[(3-methylphenyl)methyl]pyrazol-3-yl}propanamide
• 别名: N-[3-methyl-1-(3-methylbenzyl)-1H-pyrazol-5-yl]-2-[(methylsulfonyl)amino]propanamide

理论计算性质

JChem

• Acid pKa: 9.580528
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.055294
• LogD (pH = 7.4): 1.0533547
• Log P: 1.0558918
• 摩尔折射率: 104.2214 cm^3
• 极化性: 35.930393 Å^3
• 极化表面积: 93.09 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: 4
• 质子供体: 2
• Log P: 1.72
• LOG S: -3.22
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 5