1-[(1,3-dimethylpyrrolidin-3-yl)methyl]-5-(1-ethyl-1H-imidazol-5-yl)-4-phenyl-1H-imidazole

• ChemBase编号: 686994
• 分子式: C21H27N5
• 平均质量: 349.47258
• 单一同位素质量: 349.22664589
• SMILES: c1(n(cnc1c1ccccc1)CC1(CN(CC1)C)C)c1n(cnc1)CC
• Canonical SMILES: CCn1cncc1c1n(cnc1c1ccccc1)CC1(C)CCN(C1)C
• InChI: InChI=1S/C21H27N5/c1-4-25-15-22-12-18(25)20-19(17-8-6-5-7-9-17)23-16-26(20)14-21(2)10-11-24(3)13-21/h5-9,12,15-16H,4,10-11,13-14H2,1-3H3
• InChIKey: HQDYDXGTFBRHRE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1957177
• LogD (pH = 7.4): 0.4147523
• Log P: 2.6375158
• 摩尔折射率: 106.0772 cm^3
• 极化性: 43.166855 Å^3
• 极化表面积: 38.88 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: 3
• 质子供体: 0
• Log P: 4.74
• LOG S: -4.79
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 5