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

• ChemBase编号: 571074
• 分子式: C22H22N4
• 平均质量: 342.43688
• 单一同位素质量: 342.18444672
• SMILES: n1(c(c(nc1)c1ccccc1)CCc1ccccc1)Cc1n(ccn1)C
• Canonical SMILES: Cn1ccnc1Cn1cnc(c1CCc1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H22N4/c1-25-15-14-23-21(25)16-26-17-24-22(19-10-6-3-7-11-19)20(26)13-12-18-8-4-2-5-9-18/h2-11,14-15,17H,12-13,16H2,1H3
• InChIKey: NWGLRSPNVDIJCA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9065666
• LogD (pH = 7.4): 4.2223177
• Log P: 4.3148293
• 摩尔折射率: 104.8345 cm^3
• 极化性: 41.2234 Å^3
• 极化表面积: 35.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.61
• LOG S: -4.78
• 极化表面积: 35.64 Å^2
• 可自由旋转的化学键: 6