N-[2-(dimethylsulfamoyl)ethyl]-1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 700680
• 分子式: C13H24N4O3S
• 平均质量: 316.41966
• 单一同位素质量: 316.15691165
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)NCCS(=O)(=O)N(C)C
• Canonical SMILES: CCn1nc(cc1C(=O)NCCS(=O)(=O)N(C)C)C(C)C
• InChI: InChI=1S/C13H24N4O3S/c1-6-17-12(9-11(15-17)10(2)3)13(18)14-7-8-21(19,20)16(4)5/h9-10H,6-8H2,1-5H3,(H,14,18)
• InChIKey: LISWLMLADUXPKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylsulfamoyl)ethyl]-1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(dimethylsulfamoyl)ethyl]-2-ethyl-5-isopropylpyrazole-3-carboxamide
• 别名: N-{2-[(dimethylamino)sulfonyl]ethyl}-1-ethyl-3-isopropyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.398266
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.019818725
• LogD (pH = 7.4): 0.019889554
• Log P: 0.019890497
• 摩尔折射率: 93.3706 cm^3
• 极化性: 31.779993 Å^3
• 极化表面积: 84.3 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: 1
• Log P: 0.4
• LOG S: -1.85
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 6