2-methyl-N-({1-[(1-methyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)benzene-1-sulfonamide

• ChemBase编号: 404048
• 分子式: C17H24N4O2S
• 平均质量: 348.46306
• 单一同位素质量: 348.16199703
• SMILES: S(=O)(=O)(c1c(C)cccc1)NCC1CN(Cc2cn(nc2)C)CC1
• Canonical SMILES: Cn1ncc(c1)CN1CCC(C1)CNS(=O)(=O)c1ccccc1C
• InChI: InChI=1S/C17H24N4O2S/c1-14-5-3-4-6-17(14)24(22,23)19-10-15-7-8-21(12-15)13-16-9-18-20(2)11-16/h3-6,9,11,15,19H,7-8,10,12-13H2,1-2H3
• InChIKey: LRGHQMHFRWQPOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-({1-[(1-methyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)benzene-1-sulfonamide
• IUPAC传统名: 2-methyl-N-({1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)benzenesulfonamide
• 别名: 2-methyl-N-({1-[(1-methyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.389387
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.54473716
• LogD (pH = 7.4): 1.1332059
• Log P: 1.5531021
• 摩尔折射率: 107.2391 cm^3
• 极化性: 37.378296 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: 1.24
• LOG S: -1.79
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5