N-{3-[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]phenyl}methanesulfonamide

• ChemBase编号: 589436
• 分子式: C14H15N5O2S
• 平均质量: 317.3662
• 单一同位素质量: 317.09464575
• SMILES: c1(c2c(nc[nH]2)C)n(c2cc(NS(=O)(=O)C)ccc2)ccn1
• Canonical SMILES: Cc1nc[nH]c1c1nccn1c1cccc(c1)NS(=O)(=O)C
• InChI: InChI=1S/C14H15N5O2S/c1-10-13(17-9-16-10)14-15-6-7-19(14)12-5-3-4-11(8-12)18-22(2,20)21/h3-9,18H,1-2H3,(H,16,17)
• InChIKey: ZLCRGYZJHWAORR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.866861
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.36384267
• LogD (pH = 7.4): 0.05600829
• Log P: 0.06722101
• 摩尔折射率: 103.215 cm^3
• 极化性: 33.40421 Å^3
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.18
• LOG S: -3.38
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 3