2-(4-methyl-1H-imidazol-5-yl)-1-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}-1H-imidazole

• ChemBase编号: 425177
• 分子式: C20H25N5
• 平均质量: 335.446
• 单一同位素质量: 335.21099583
• SMILES: c1(c2n(ccn2)CCN2CC(c3c(C)cccc3)CC2)c(nc[nH]1)C
• Canonical SMILES: Cc1ccccc1C1CCN(C1)CCn1ccnc1c1[nH]cnc1C
• InChI: InChI=1S/C20H25N5/c1-15-5-3-4-6-18(15)17-7-9-24(13-17)11-12-25-10-8-21-20(25)19-16(2)22-14-23-19/h3-6,8,10,14,17H,7,9,11-13H2,1-2H3,(H,22,23)
• InChIKey: FOHOEPKGVNXEKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-1H-imidazol-5-yl)-1-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}-1H-imidazole
• IUPAC传统名: 2-(5-methyl-3H-imidazol-4-yl)-1-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}imidazole
• 别名: 5'-methyl-1-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}-1H,3'H-2,4'-biimidazole

理论计算性质

JChem

• Acid pKa: 12.191068
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3084522
• LogD (pH = 7.4): 0.44248056
• Log P: 2.4727635
• 摩尔折射率: 111.6028 cm^3
• 极化性: 39.05337 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: 3.18
• LOG S: -3.35
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5