N-[2-(dimethylsulfamoyl)ethyl]-3-(3-methylphenyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 527125
• 分子式: C15H20N4O3S
• 平均质量: 336.4093
• 单一同位素质量: 336.12561152
• SMILES: S(=O)(=O)(N(C)C)CCNC(=O)c1c(n[nH]c1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1n[nH]cc1C(=O)NCCS(=O)(=O)N(C)C
• InChI: InChI=1S/C15H20N4O3S/c1-11-5-4-6-12(9-11)14-13(10-17-18-14)15(20)16-7-8-23(21,22)19(2)3/h4-6,9-10H,7-8H2,1-3H3,(H,16,20)(H,17,18)
• InChIKey: VQNNXUKLMHGOJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylsulfamoyl)ethyl]-3-(3-methylphenyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[2-(dimethylsulfamoyl)ethyl]-3-(3-methylphenyl)-1H-pyrazole-4-carboxamide
• 别名: N-{2-[(dimethylamino)sulfonyl]ethyl}-3-(3-methylphenyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.945718
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.79096764
• LogD (pH = 7.4): 0.7897846
• Log P: 0.79101014
• 摩尔折射率: 89.541 cm^3
• 极化性: 35.374584 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: 1.37
• LOG S: -2.82
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 5