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

• ChemBase编号: 772798
• 分子式: C11H20N4O3S
• 平均质量: 288.3665
• 单一同位素质量: 288.12561152
• SMILES: S(=O)(=O)(N(C)C)CCNC(=O)c1nn(cc1)C(C)C
• Canonical SMILES: O=C(c1ccn(n1)C(C)C)NCCS(=O)(=O)N(C)C
• InChI: InChI=1S/C11H20N4O3S/c1-9(2)15-7-5-10(13-15)11(16)12-6-8-19(17,18)14(3)4/h5,7,9H,6,8H2,1-4H3,(H,12,16)
• InChIKey: SDJNLBRNHAZGBR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.156681
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.47257882
• LogD (pH = 7.4): -0.47257766
• Log P: -0.47257757
• 摩尔折射率: 83.747 cm^3
• 极化性: 28.20519 Å^3
• 极化表面积: 84.3 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: -0.59
• LOG S: -2.11
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 5