1-[(3S)-1-benzylpyrrolidin-3-yl]-5-(2-methyl-1H-imidazol-4-yl)-4-phenyl-1H-imidazole

• ChemBase编号: 702153
• 分子式: C24H25N5
• 平均质量: 383.4888
• 单一同位素质量: 383.21099583
• SMILES: c1(c2nc([nH]c2)C)n(cnc1c1ccccc1)[C@@H]1CN(CC1)Cc1ccccc1
• Canonical SMILES: Cc1[nH]cc(n1)c1n(cnc1c1ccccc1)[C@H]1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C24H25N5/c1-18-25-14-22(27-18)24-23(20-10-6-3-7-11-20)26-17-29(24)21-12-13-28(16-21)15-19-8-4-2-5-9-19/h2-11,14,17,21H,12-13,15-16H2,1H3,(H,25,27)/t21-/m0/s1
• InChIKey: KRJGUMLTWODHJJ-NRFANRHFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.647773
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.17118472
• LogD (pH = 7.4): 1.8244122
• Log P: 3.7605186
• 摩尔折射率: 115.9092 cm^3
• 极化性: 47.281143 Å^3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.78
• LOG S: -4.21
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5