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

• ChemBase编号: 351064
• 分子式: C21H20N4
• 平均质量: 328.4103
• 单一同位素质量: 328.16879666
• SMILES: c1(n(cnc1c1ccccc1)[C@@H](c1ccccc1)C)c1n(ccn1)C
• Canonical SMILES: C[C@@H](n1cnc(c1c1nccn1C)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C21H20N4/c1-16(17-9-5-3-6-10-17)25-15-23-19(18-11-7-4-8-12-18)20(25)21-22-13-14-24(21)2/h3-16H,1-2H3/t16-/m1/s1
• InChIKey: YCSAMOLKLFEELI-MRXNPFEDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.993887
• LogD (pH = 7.4): 4.2966566
• Log P: 4.302553
• 摩尔折射率: 110.5357 cm^3
• 极化性: 40.24806 Å^3
• 极化表面积: 35.64 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: 2
• 质子供体: 0
• Log P: 3.78
• LOG S: -4.82
• 极化表面积: 35.64 Å^2
• 可自由旋转的化学键: 4