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

• ChemBase编号: 701826
• 分子式: C17H21N5O2S
• 平均质量: 359.44594
• 单一同位素质量: 359.14159594
• SMILES: c1(c2n(ccn2)CCCNS(=O)(=O)c2ccc(cc2)C)c(nc[nH]1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)NCCCn1ccnc1c1[nH]cnc1C
• InChI: InChI=1S/C17H21N5O2S/c1-13-4-6-15(7-5-13)25(23,24)21-8-3-10-22-11-9-18-17(22)16-14(2)19-12-20-16/h4-7,9,11-12,21H,3,8,10H2,1-2H3,(H,19,20)
• InChIKey: RVLAJJJJCZRRCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-{3-[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]propyl}benzene-1-sulfonamide
• IUPAC传统名: 4-methyl-N-{3-[2-(5-methyl-3H-imidazol-4-yl)imidazol-1-yl]propyl}benzenesulfonamide
• 别名: 4-methyl-N-[3-(5'-methyl-1H,3'H-2,4'-biimidazol-1-yl)propyl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.396873
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.66854846
• LogD (pH = 7.4): 1.2263482
• Log P: 1.2409322
• 摩尔折射率: 107.4851 cm^3
• 极化性: 38.14541 Å^3
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.26
• LOG S: -3.75
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 6