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

• ChemBase编号: 852379
• 分子式: C15H19N3O3S
• 平均质量: 321.39466
• 单一同位素质量: 321.11471248
• SMILES: c1(n(nc(c1)C)Cc1cc(ccc1)C)NC(=O)CS(=O)(=O)C
• Canonical SMILES: O=C(CS(=O)(=O)C)Nc1cc(nn1Cc1cccc(c1)C)C
• InChI: InChI=1S/C15H19N3O3S/c1-11-5-4-6-13(7-11)9-18-14(8-12(2)17-18)16-15(19)10-22(3,20)21/h4-8H,9-10H2,1-3H3,(H,16,19)
• InChIKey: RKUYTCPOQCHBAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.102826
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.95362085
• LogD (pH = 7.4): 0.9457766
• Log P: 0.9542969
• 摩尔折射率: 97.0479 cm^3
• 极化性: 32.945404 Å^3
• 极化表面积: 81.06 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: 1
• Log P: 0.98
• LOG S: -3.43
• 极化表面积: 81.06 Å^2
• 可自由旋转的化学键: 5