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

• ChemBase编号: 391016
• 分子式: C15H20N4O3S
• 平均质量: 336.4093
• 单一同位素质量: 336.12561152
• SMILES: S(=O)(=O)(N(CC(=O)NCc1[nH]nc(c1)C)c1cc(ccc1)C)C
• Canonical SMILES: O=C(CN(S(=O)(=O)C)c1cccc(c1)C)NCc1[nH]nc(c1)C
• InChI: InChI=1S/C15H20N4O3S/c1-11-5-4-6-14(7-11)19(23(3,21)22)10-15(20)16-9-13-8-12(2)17-18-13/h4-8H,9-10H2,1-3H3,(H,16,20)(H,17,18)
• InChIKey: ILOFDONIWGODDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.426403
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.05704639
• LogD (pH = 7.4): 0.05821236
• Log P: 0.058227617
• 摩尔折射率: 88.2516 cm^3
• 极化性: 34.176807 Å^3
• 极化表面积: 95.16 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: 1.1
• LOG S: -2.59
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 5