1-methyl-2-(1-{[1-(2-methylphenyl)pyrrolidin-3-yl]methyl}-1H-imidazol-2-yl)-1H-imidazole

• ChemBase编号: 849408
• 分子式: C19H23N5
• 平均质量: 321.41942
• 单一同位素质量: 321.19534576
• SMILES: c1(c2n(ccn2)C)n(CC2CN(c3c(C)cccc3)CC2)ccn1
• Canonical SMILES: Cc1ccccc1N1CCC(C1)Cn1ccnc1c1nccn1C
• InChI: InChI=1S/C19H23N5/c1-15-5-3-4-6-17(15)23-10-7-16(13-23)14-24-12-9-21-19(24)18-20-8-11-22(18)2/h3-6,8-9,11-12,16H,7,10,13-14H2,1-2H3
• InChIKey: CMDKUAAGOXBQGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-(1-{[1-(2-methylphenyl)pyrrolidin-3-yl]methyl}-1H-imidazol-2-yl)-1H-imidazole
• IUPAC传统名: 1-methyl-2-(1-{[1-(2-methylphenyl)pyrrolidin-3-yl]methyl}imidazol-2-yl)imidazole
• 别名: 1-methyl-1'-{[1-(2-methylphenyl)pyrrolidin-3-yl]methyl}-1H,1'H-2,2'-biimidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7772365
• LogD (pH = 7.4): 3.0703816
• Log P: 3.0749097
• 摩尔折射率: 117.937 cm^3
• 极化性: 36.211906 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: 2
• 质子供体: 0
• Log P: 3.07
• LOG S: -4.17
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 4