5-(2-methyl-1H-imidazol-4-yl)-4-phenyl-1-[(1R,2S)-2-phenylcyclopropyl]-1H-imidazole

• ChemBase编号: 357734
• 分子式: C22H20N4
• 平均质量: 340.421
• 单一同位素质量: 340.16879666
• SMILES: n1(c(c2nc([nH]c2)C)c(nc1)c1ccccc1)[C@H]1[C@@H](C1)c1ccccc1
• Canonical SMILES: Cc1[nH]cc(n1)c1n(cnc1c1ccccc1)[C@@H]1C[C@H]1c1ccccc1
• InChI: InChI=1S/C22H20N4/c1-15-23-13-19(25-15)22-21(17-10-6-3-7-11-17)24-14-26(22)20-12-18(20)16-8-4-2-5-9-16/h2-11,13-14,18,20H,12H2,1H3,(H,23,25)/t18-,20+/m0/s1
• InChIKey: KCBYDAKYPUWGRS-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-methyl-1H-imidazol-4-yl)-4-phenyl-1-[(1R,2S)-2-phenylcyclopropyl]-1H-imidazole
• IUPAC传统名: 5-(2-methyl-1H-imidazol-4-yl)-4-phenyl-1-[(1R,2S)-2-phenylcyclopropyl]imidazole
• 别名: 2-methyl-5'-phenyl-3'-[(1R*,2S*)-2-phenylcyclopropyl]-1H,3'H-4,4'-biimidazole

理论计算性质

JChem

• Acid pKa: 13.649069
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.362306
• LogD (pH = 7.4): 4.013657
• Log P: 4.0335402
• 摩尔折射率: 102.4887 cm^3
• 极化性: 41.9932 Å^3
• 极化表面积: 46.5 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: 2
• 质子供体: 1
• Log P: 3.94
• LOG S: -5.05
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 4