1-ethyl-N-[(1-ethylpyrrolidin-3-yl)methyl]-3-methyl-1H-pyrazole-4-sulfonamide

• ChemBase编号: 731689
• 分子式: C13H24N4O2S
• 平均质量: 300.42026
• 单一同位素质量: 300.16199703
• SMILES: c1(S(=O)(=O)NCC2CN(CC2)CC)c(nn(c1)CC)C
• Canonical SMILES: CCN1CCC(C1)CNS(=O)(=O)c1cn(nc1C)CC
• InChI: InChI=1S/C13H24N4O2S/c1-4-16-7-6-12(9-16)8-14-20(18,19)13-10-17(5-2)15-11(13)3/h10,12,14H,4-9H2,1-3H3
• InChIKey: YQDPIQFHGWHAMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[(1-ethylpyrrolidin-3-yl)methyl]-3-methyl-1H-pyrazole-4-sulfonamide
• IUPAC传统名: 1-ethyl-N-[(1-ethylpyrrolidin-3-yl)methyl]-3-methylpyrazole-4-sulfonamide
• 别名: 1-ethyl-N-[(1-ethylpyrrolidin-3-yl)methyl]-3-methyl-1H-pyrazole-4-sulfonamide

理论计算性质

JChem

• Acid pKa: 9.153176
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.614168
• LogD (pH = 7.4): -0.8546984
• Log P: -0.15254244
• 摩尔折射率: 91.674 cm^3
• 极化性: 31.50004 Å^3
• 极化表面积: 67.23 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: 1.28
• LOG S: -1.48
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5