1-{2-[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]-1-phenylethyl}azepane

• ChemBase编号: 314430
• 分子式: C21H27N5
• 平均质量: 349.47258
• 单一同位素质量: 349.22664589
• SMILES: c1(c2n(CC(N3CCCCCC3)c3ccccc3)ccn2)c(nc[nH]1)C
• Canonical SMILES: Cc1nc[nH]c1c1nccn1CC(c1ccccc1)N1CCCCCC1
• InChI: InChI=1S/C21H27N5/c1-17-20(24-16-23-17)21-22-11-14-26(21)15-19(18-9-5-4-6-10-18)25-12-7-2-3-8-13-25/h4-6,9-11,14,16,19H,2-3,7-8,12-13,15H2,1H3,(H,23,24)
• InChIKey: OHIKKRXBPHIYAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]-1-phenylethyl}azepane
• IUPAC传统名: 1-{2-[2-(5-methyl-3H-imidazol-4-yl)imidazol-1-yl]-1-phenylethyl}azepane
• 别名: 1-(2-azepan-1-yl-2-phenylethyl)-5'-methyl-1H,3'H-2,4'-biimidazole

理论计算性质

JChem

• Acid pKa: 12.190872
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6968696
• LogD (pH = 7.4): 0.84208024
• Log P: 3.1339428
• 摩尔折射率: 115.4798 cm^3
• 极化性: 41.054996 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: 4.02
• LOG S: -4.17
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5