N-(2-methanesulfonamidoethyl)-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 696040
• 分子式: C11H20N4O3S
• 平均质量: 288.3665
• 单一同位素质量: 288.12561152
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NCCNS(=O)(=O)C
• Canonical SMILES: O=C(c1cc(nn1C)C(C)C)NCCNS(=O)(=O)C
• InChI: InChI=1S/C11H20N4O3S/c1-8(2)9-7-10(15(3)14-9)11(16)12-5-6-13-19(4,17)18/h7-8,13H,5-6H2,1-4H3,(H,12,16)
• InChIKey: LYXHZRUUOURUBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methanesulfonamidoethyl)-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-isopropyl-N-(2-methanesulfonamidoethyl)-2-methylpyrazole-3-carboxamide
• 别名: 3-isopropyl-1-methyl-N-{2-[(methylsulfonyl)amino]ethyl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.523946
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.71285987
• LogD (pH = 7.4): -0.7128126
• Log P: -0.71278274
• 摩尔折射率: 83.6015 cm^3
• 极化性: 28.126976 Å^3
• 极化表面积: 93.09 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: -0.91
• LOG S: -1.84
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 5