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

• ChemBase编号: 336853
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: S(=O)(=O)(c1ccc(cc1)C)NCCCn1c(ncc1)c1cnccc1
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)NCCCn1ccnc1c1cccnc1
• InChI: InChI=1S/C18H20N4O2S/c1-15-5-7-17(8-6-15)25(23,24)21-10-3-12-22-13-11-20-18(22)16-4-2-9-19-14-16/h2,4-9,11,13-14,21H,3,10,12H2,1H3
• InChIKey: NJMYLHMTVJMNRE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.40389
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6066929
• LogD (pH = 7.4): 2.0767434
• Log P: 2.0903585
• 摩尔折射率: 107.9044 cm^3
• 极化性: 38.665436 Å^3
• 极化表面积: 76.88 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: 1
• Log P: 2.17
• LOG S: -3.65
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 6