2-[5-(2-phenylethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl]-1-propyl-1H-imidazole

• ChemBase编号: 593463
• 分子式: C20H25N5
• 平均质量: 335.446
• 单一同位素质量: 335.21099583
• SMILES: C1(c2c([nH]cn2)CCN1CCc1ccccc1)c1n(ccn1)CCC
• Canonical SMILES: CCCn1ccnc1C1N(CCc2ccccc2)CCc2c1nc[nH]2
• InChI: InChI=1S/C20H25N5/c1-2-11-25-14-10-21-20(25)19-18-17(22-15-23-18)9-13-24(19)12-8-16-6-4-3-5-7-16/h3-7,10,14-15,19H,2,8-9,11-13H2,1H3,(H,22,23)
• InChIKey: KGFOJZRNTJVKQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.902732
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7415919
• LogD (pH = 7.4): 2.8592966
• Log P: 2.9204776
• 摩尔折射率: 100.6576 cm^3
• 极化性: 38.441875 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: 2.21
• LOG S: -2.52
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 6