N-cyclopentyl-N,3,5-trimethyl-1H-pyrazole-4-sulfonamide dihydrochloride

• ChemBase编号: 261866
• 分子式: C11H21Cl2N3O2S
• 平均质量: 330.27434
• 单一同位素质量: 329.07315329
• SMILES: S(=O)(=O)(c1c([nH]nc1C)C)N(C1CCCC1)C.Cl.Cl
• Canonical SMILES: Cc1[nH]nc(c1S(=O)(=O)N(C1CCCC1)C)C.Cl.Cl
• InChI: InChI=1S/C11H19N3O2S.2ClH/c1-8-11(9(2)13-12-8)17(15,16)14(3)10-6-4-5-7-10;;/h10H,4-7H2,1-3H3,(H,12,13);2*1H
• InChIKey: IMEYUGYCXSEEIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N,3,5-trimethyl-1H-pyrazole-4-sulfonamide dihydrochloride
• IUPAC传统名: N-cyclopentyl-N,3,5-trimethyl-2H-pyrazole-4-sulfonamide dihydrochloride
• 别名: N-cyclopentyl-N,3,5-trimethyl-1H-pyrazole-4-sulfonamide dihydrochloride

登记号

• MDL号: MFCD12913013
• PubChem SID: 164317776
• PubChem CID: 45791919

理论计算性质

• Acid pKa: 10.985618
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0162634
• LogD (pH = 7.4): 1.0163337
• Log P: 1.0164461
• 摩尔折射率: 67.8511 cm^3
• 极化性: 26.306988 Å^3
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 197 - 199°C
• 疏水性(logP): 1.846

产品相关信息

• 纯度: 95%