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

• ChemBase编号: 324625
• 分子式: C17H20ClN5S
• 平均质量: 361.8922
• 单一同位素质量: 361.11279435
• SMILES: N1(C(c2c([nH]cn2)CC1)c1sc(cc1)Cl)Cc1n(ccn1)CCC
• Canonical SMILES: CCCn1ccnc1CN1CCc2c(C1c1ccc(s1)Cl)nc[nH]2
• InChI: InChI=1S/C17H20ClN5S/c1-2-7-22-9-6-19-15(22)10-23-8-5-12-16(21-11-20-12)17(23)13-3-4-14(18)24-13/h3-4,6,9,11,17H,2,5,7-8,10H2,1H3,(H,20,21)
• InChIKey: RENSPNLMSZTPGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(5-chlorothiophen-2-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-1-propyl-1H-imidazole
• IUPAC传统名: 2-{[4-(5-chlorothiophen-2-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-1-propylimidazole
• 别名: 4-(5-chloro-2-thienyl)-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: 12.928865
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7293761
• LogD (pH = 7.4): 2.9519477
• Log P: 3.01036
• 摩尔折射率: 96.607 cm^3
• 极化性: 37.263012 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: -2.91
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5