2-[N-(4-methylphenyl)methanesulfonamido]-N-[(5-phenyl-1H-pyrazol-3-yl)methyl]acetamide

• ChemBase编号: 643954
• 分子式: C20H22N4O3S
• 平均质量: 398.47868
• 单一同位素质量: 398.14126158
• SMILES: S(=O)(=O)(N(CC(=O)NCc1n[nH]c(c1)c1ccccc1)c1ccc(cc1)C)C
• Canonical SMILES: O=C(CN(S(=O)(=O)C)c1ccc(cc1)C)NCc1n[nH]c(c1)c1ccccc1
• InChI: InChI=1S/C20H22N4O3S/c1-15-8-10-18(11-9-15)24(28(2,26)27)14-20(25)21-13-17-12-19(23-22-17)16-6-4-3-5-7-16/h3-12H,13-14H2,1-2H3,(H,21,25)(H,22,23)
• InChIKey: WATORBRFDFVYDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[N-(4-methylphenyl)methanesulfonamido]-N-[(5-phenyl-1H-pyrazol-3-yl)methyl]acetamide
• IUPAC传统名: 2-[N-(4-methylphenyl)methanesulfonamido]-N-[(5-phenyl-1H-pyrazol-3-yl)methyl]acetamide
• 别名: 2-[(4-methylphenyl)(methylsulfonyl)amino]-N-[(5-phenyl-1H-pyrazol-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.511811
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6555057
• LogD (pH = 7.4): 1.6555214
• Log P: 1.6555547
• 摩尔折射率: 108.2741 cm^3
• 极化性: 43.30599 Å^3
• 极化表面积: 95.16 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: 2.93
• LOG S: -4.61
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 6