1-methyl-N-({1-[(3-methylphenyl)methyl]pyrrolidin-3-yl}methyl)-1H-imidazole-4-sulfonamide

• ChemBase编号: 460711
• 分子式: C17H24N4O2S
• 平均质量: 348.46306
• 单一同位素质量: 348.16199703
• SMILES: c1(S(=O)(=O)NCC2CN(Cc3cc(ccc3)C)CC2)ncn(c1)C
• Canonical SMILES: Cn1cnc(c1)S(=O)(=O)NCC1CCN(C1)Cc1cccc(c1)C
• InChI: InChI=1S/C17H24N4O2S/c1-14-4-3-5-15(8-14)10-21-7-6-16(11-21)9-19-24(22,23)17-12-20(2)13-18-17/h3-5,8,12-13,16,19H,6-7,9-11H2,1-2H3
• InChIKey: LYZDDMTVCNCFTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-({1-[(3-methylphenyl)methyl]pyrrolidin-3-yl}methyl)-1H-imidazole-4-sulfonamide
• IUPAC传统名: 1-methyl-N-({1-[(3-methylphenyl)methyl]pyrrolidin-3-yl}methyl)imidazole-4-sulfonamide
• 别名: 1-methyl-N-{[1-(3-methylbenzyl)pyrrolidin-3-yl]methyl}-1H-imidazole-4-sulfonamide

理论计算性质

JChem

• Acid pKa: 8.853065
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9449278
• LogD (pH = 7.4): 0.80439556
• Log P: 1.3449667
• 摩尔折射率: 96.5007 cm^3
• 极化性: 37.39932 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: 0.87
• LOG S: -1.48
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5