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

• ChemBase编号: 845695
• 分子式: C11H17N5O2S
• 平均质量: 283.34998
• 单一同位素质量: 283.11029581
• SMILES: c1(c2n(ccn2)CCN(S(=O)(=O)C)C)c(nc[nH]1)C
• Canonical SMILES: Cc1nc[nH]c1c1nccn1CCN(S(=O)(=O)C)C
• InChI: InChI=1S/C11H17N5O2S/c1-9-10(14-8-13-9)11-12-4-5-16(11)7-6-15(2)19(3,17)18/h4-5,8H,6-7H2,1-3H3,(H,13,14)
• InChIKey: FUWIZEYEUSZEJH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.19025
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7920653
• LogD (pH = 7.4): -1.2373449
• Log P: -1.2232989
• 摩尔折射率: 82.3262 cm^3
• 极化性: 28.701578 Å^3
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.44
• LOG S: -1.64
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 4