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

• ChemBase编号: 658837
• 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(Cc2n(ccn2)C)CC1
• Canonical SMILES: Cc1ccccc1S(=O)(=O)NCC1CCN(C1)Cc1nccn1C
• InChI: InChI=1S/C17H24N4O2S/c1-14-5-3-4-6-16(14)24(22,23)19-11-15-7-9-21(12-15)13-17-18-8-10-20(17)2/h3-6,8,10,15,19H,7,9,11-13H2,1-2H3
• InChIKey: NGEKRUIOYFTGDP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.388751
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.17960647
• LogD (pH = 7.4): 1.2243747
• Log P: 1.3036146
• 摩尔折射率: 95.5142 cm^3
• 极化性: 37.385765 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: 1.66
• LOG S: -2.15
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5