5-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid

• ChemBase编号: 534409
• 分子式: C17H15FN4O2S
• 平均质量: 358.3900032
• 单一同位素质量: 358.08997496
• SMILES: C1(c2c([nH]cn2)CCN1Cc1nc(cs1)c1ccc(cc1)F)C(=O)O
• Canonical SMILES: OC(=O)C1N(CCc2c1nc[nH]2)Cc1scc(n1)c1ccc(cc1)F
• InChI: InChI=1S/C17H15FN4O2S/c18-11-3-1-10(2-4-11)13-8-25-14(21-13)7-22-6-5-12-15(20-9-19-12)16(22)17(23)24/h1-4,8-9,16H,5-7H2,(H,19,20)(H,23,24)
• InChIKey: FXOAFIRWMVUKEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• IUPAC传统名: 5-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}-1H,4H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• 别名: 5-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9572377
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9276545
• LogD (pH = 7.4): 0.10154994
• Log P: 0.94903624
• 摩尔折射率: 90.4395 cm^3
• 极化性: 35.592064 Å^3
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.99
• LOG S: -5.58
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 4