5-({4-benzyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)-2-ethyl-4-methyl-1H-imidazole

• ChemBase编号: 448626
• 分子式: C20H25N5
• 平均质量: 335.446
• 单一同位素质量: 335.21099583
• SMILES: c12C(N(Cc3[nH]c(nc3C)CC)CCc1[nH]cn2)Cc1ccccc1
• Canonical SMILES: CCc1nc(c([nH]1)CN1CCc2c(C1Cc1ccccc1)nc[nH]2)C
• InChI: InChI=1S/C20H25N5/c1-3-19-23-14(2)17(24-19)12-25-10-9-16-20(22-13-21-16)18(25)11-15-7-5-4-6-8-15/h4-8,13,18H,3,9-12H2,1-2H3,(H,21,22)(H,23,24)
• InChIKey: MDVDXWAGUMDZDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({4-benzyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)-2-ethyl-4-methyl-1H-imidazole
• IUPAC传统名: 4-({4-benzyl-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)-2-ethyl-5-methyl-3H-imidazole
• 别名: 4-benzyl-5-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.9816475
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.19664365
• LogD (pH = 7.4): 2.116778
• Log P: 2.3148983
• 摩尔折射率: 100.5477 cm^3
• 极化性: 38.368023 Å^3
• 极化表面积: 60.6 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: 2
• Log P: 1.97
• LOG S: -3.33
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 5