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

• ChemBase编号: 437930
• 分子式: C17H23N7
• 平均质量: 325.41142
• 单一同位素质量: 325.20149377
• SMILES: C1(N(Cc2n(ccn2)C)CCc2c1nc[nH]2)c1n(ccn1)CCC
• Canonical SMILES: CCCn1ccnc1C1N(CCc2c1nc[nH]2)Cc1nccn1C
• InChI: InChI=1S/C17H23N7/c1-3-7-23-10-6-19-17(23)16-15-13(20-12-21-15)4-8-24(16)11-14-18-5-9-22(14)2/h5-6,9-10,12,16H,3-4,7-8,11H2,1-2H3,(H,20,21)
• InChIKey: LOVBBFAIMYZUBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[(1-methyl-1H-imidazol-2-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-1-propyl-1H-imidazole
• IUPAC传统名: 2-{5-[(1-methylimidazol-2-yl)methyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-1-propylimidazole
• 别名: 5-[(1-methyl-1H-imidazol-2-yl)methyl]-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: 12.902475
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.84091884
• LogD (pH = 7.4): 0.7439806
• Log P: 0.8101889
• 摩尔折射率: 93.0811 cm^3
• 极化性: 35.243843 Å^3
• 极化表面积: 67.56 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: 4
• 质子供体: 1
• Log P: 0.43
• LOG S: -0.93
• 极化表面积: 67.56 Å^2
• 可自由旋转的化学键: 5