N-({1-[(4-methyl-1H-imidazol-5-yl)methyl]pyrrolidin-3-yl}methyl)thiophene-2-sulfonamide

• ChemBase编号: 632948
• 分子式: C14H20N4O2S2
• 平均质量: 340.4642
• 单一同位素质量: 340.1027679
• SMILES: S(=O)(=O)(c1sccc1)NCC1CN(Cc2c(nc[nH]2)C)CC1
• Canonical SMILES: Cc1nc[nH]c1CN1CCC(C1)CNS(=O)(=O)c1cccs1
• InChI: InChI=1S/C14H20N4O2S2/c1-11-13(16-10-15-11)9-18-5-4-12(8-18)7-17-22(19,20)14-3-2-6-21-14/h2-3,6,10,12,17H,4-5,7-9H2,1H3,(H,15,16)
• InChIKey: MGUVDHZMPAPEDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(4-methyl-1H-imidazol-5-yl)methyl]pyrrolidin-3-yl}methyl)thiophene-2-sulfonamide
• IUPAC传统名: N-({1-[(5-methyl-3H-imidazol-4-yl)methyl]pyrrolidin-3-yl}methyl)thiophene-2-sulfonamide
• 别名: N-({1-[(4-methyl-1H-imidazol-5-yl)methyl]pyrrolidin-3-yl}methyl)thiophene-2-sulfonamide

理论计算性质

JChem

• Acid pKa: 8.817108
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5385407
• LogD (pH = 7.4): 0.1570835
• Log P: 0.33103287
• 摩尔折射率: 86.984 cm^3
• 极化性: 34.354244 Å^3
• 极化表面积: 78.09 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: 2
• Log P: 0.51
• LOG S: -1.11
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5