2-{[4-(3-ethenylphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-1-(propan-2-yl)-1H-imidazole

• ChemBase编号: 615936
• 分子式: C21H25N5
• 平均质量: 347.4567
• 单一同位素质量: 347.21099583
• SMILES: N1(C(c2c([nH]cn2)CC1)c1cc(C=C)ccc1)Cc1n(ccn1)C(C)C
• Canonical SMILES: C=Cc1cccc(c1)C1N(CCc2c1nc[nH]2)Cc1nccn1C(C)C
• InChI: InChI=1S/C21H25N5/c1-4-16-6-5-7-17(12-16)21-20-18(23-14-24-20)8-10-25(21)13-19-22-9-11-26(19)15(2)3/h4-7,9,11-12,14-15,21H,1,8,10,13H2,2-3H3,(H,23,24)
• InChIKey: PMAAGMOIZQVSFQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.938915
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6713291
• LogD (pH = 7.4): 2.896487
• Log P: 2.9581926
• 摩尔折射率: 105.3335 cm^3
• 极化性: 40.197025 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: 2.43
• LOG S: -2.8
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5