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

• ChemBase编号: 348539
• 分子式: C21H27N5
• 平均质量: 349.47258
• 单一同位素质量: 349.22664589
• SMILES: c1(c2c(ncn2CCCCN2CCCC2)c2ccccc2)nc([nH]c1)C
• Canonical SMILES: Cc1[nH]cc(n1)c1n(CCCCN2CCCC2)cnc1c1ccccc1
• InChI: InChI=1S/C21H27N5/c1-17-22-15-19(24-17)21-20(18-9-3-2-4-10-18)23-16-26(21)14-8-7-13-25-11-5-6-12-25/h2-4,9-10,15-16H,5-8,11-14H2,1H3,(H,22,24)
• InChIKey: UFGCZCCEWZZARR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.657799
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0393217
• LogD (pH = 7.4): 0.504885
• Log P: 3.0709634
• 摩尔折射率: 105.781 cm^3
• 极化性: 43.18125 Å^3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.21
• LOG S: -3.49
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 7