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

• ChemBase编号: 513716
• 分子式: C20H25N5
• 平均质量: 335.446
• 单一同位素质量: 335.21099583
• SMILES: c12C(N(Cc3n(ccn3)CCC)CCc1[nH]cn2)Cc1ccccc1
• Canonical SMILES: CCCn1ccnc1CN1CCc2c(C1Cc1ccccc1)nc[nH]2
• InChI: InChI=1S/C20H25N5/c1-2-10-24-12-9-21-19(24)14-25-11-8-17-20(23-15-22-17)18(25)13-16-6-4-3-5-7-16/h3-7,9,12,15,18H,2,8,10-11,13-14H2,1H3,(H,22,23)
• InChIKey: MTQTZHDDCOGRFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.996206
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2425475
• LogD (pH = 7.4): 2.5350075
• Log P: 2.616099
• 摩尔折射率: 100.5074 cm^3
• 极化性: 38.442802 Å^3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.06
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 6