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

• ChemBase编号: 364331
• 分子式: C16H21N7
• 平均质量: 311.38484
• 单一同位素质量: 311.18584371
• SMILES: N1(C(c2c([nH]cn2)CC1)c1nc[nH]c1)Cc1n(ccn1)CCC
• Canonical SMILES: CCCn1ccnc1CN1CCc2c(C1c1nc[nH]c1)nc[nH]2
• InChI: InChI=1S/C16H21N7/c1-2-5-22-7-4-18-14(22)9-23-6-3-12-15(21-11-20-12)16(23)13-8-17-10-19-13/h4,7-8,10-11,16H,2-3,5-6,9H2,1H3,(H,17,19)(H,20,21)
• InChIKey: DKCFWJSOEIRDRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(1H-imidazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-1-propyl-1H-imidazole
• IUPAC传统名: 2-{[4-(1H-imidazol-4-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-1-propylimidazole
• 别名: 4-(1H-imidazol-4-yl)-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: 12.539514
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.173567
• LogD (pH = 7.4): 0.5199002
• Log P: 0.5948183
• 摩尔折射率: 88.3352 cm^3
• 极化性: 33.48379 Å^3
• 极化表面积: 78.42 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: 2
• Log P: -0.27
• LOG S: -1.54
• 极化表面积: 78.42 Å^2
• 可自由旋转的化学键: 5