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

• ChemBase编号: 851313
• 分子式: C16H19N5O2S
• 平均质量: 345.41936
• 单一同位素质量: 345.12594587
• SMILES: c1(c2c(nc[nH]2)C)c(ncn1CCNS(=O)(=O)C)c1ccccc1
• Canonical SMILES: Cc1nc[nH]c1c1n(CCNS(=O)(=O)C)cnc1c1ccccc1
• InChI: InChI=1S/C16H19N5O2S/c1-12-14(18-10-17-12)16-15(13-6-4-3-5-7-13)19-11-21(16)9-8-20-24(2,22)23/h3-7,10-11,20H,8-9H2,1-2H3,(H,17,18)
• InChIKey: MAPSMUMNXYHUFS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.15412
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.4890273
• LogD (pH = 7.4): 0.11075867
• Log P: 0.1285569
• 摩尔折射率: 92.1058 cm^3
• 极化性: 38.441532 Å^3
• 极化表面积: 92.67 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: 2
• Log P: 0.99
• LOG S: -2.57
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 5