2-hydroxy-5-{[4-(thiophen-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}benzoic acid

• ChemBase编号: 707871
• 分子式: C18H17N3O3S
• 平均质量: 355.41088
• 单一同位素质量: 355.09906242
• SMILES: c12C(N(Cc3cc(C(=O)O)c(cc3)O)CCc1[nH]cn2)c1cscc1
• Canonical SMILES: OC(=O)c1cc(ccc1O)CN1CCc2c(C1c1cscc1)nc[nH]2
• InChI: InChI=1S/C18H17N3O3S/c22-15-2-1-11(7-13(15)18(23)24)8-21-5-3-14-16(20-10-19-14)17(21)12-4-6-25-9-12/h1-2,4,6-7,9-10,17,22H,3,5,8H2,(H,19,20)(H,23,24)
• InChIKey: DJXFLLQPFHTXNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-5-{[4-(thiophen-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}benzoic acid
• IUPAC传统名: 2-hydroxy-5-{[4-(thiophen-3-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}benzoic acid
• 别名: 2-hydroxy-5-{[4-(3-thienyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]methyl}benzoic acid

理论计算性质

JChem

• 极化性: 36.021355 Å^3
• 极化表面积: 89.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 2.2769365
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.4441888
• LogD (pH = 7.4): 0.78228974
• Log P: 1.4500415
• 摩尔折射率: 95.6442 cm^3

Provided by Chembridge

• 极化表面积: 89.45 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 3
• Log P: 1.96
• LOG S: -2.88