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

• ChemBase编号: 526399
• 分子式: C11H18N4O3S
• 平均质量: 286.35062
• 单一同位素质量: 286.10996146
• SMILES: S(=O)(=O)(N(C)C)CCNC(=O)c1cc(n[nH]1)C1CC1
• Canonical SMILES: CN(S(=O)(=O)CCNC(=O)c1[nH]nc(c1)C1CC1)C
• InChI: InChI=1S/C11H18N4O3S/c1-15(2)19(17,18)6-5-12-11(16)10-7-9(13-14-10)8-3-4-8/h7-8H,3-6H2,1-2H3,(H,12,16)(H,13,14)
• InChIKey: PSPYCXHWFVKDCV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.71583
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9244382
• LogD (pH = 7.4): -0.92636293
• Log P: -0.92431945
• 摩尔折射率: 71.6038 cm^3
• 极化性: 27.495253 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: -0.6
• LOG S: -2.09
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 5