5-[3-(4-fluorophenoxy)propyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase编号: 522324
• 分子式: C16H18FN3O3
• 平均质量: 319.3308232
• 单一同位素质量: 319.13321967
• SMILES: c12c(CC(N(C2)CCCOc2ccc(F)cc2)C(=O)O)[nH]cn1
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1CCCOc1ccc(cc1)F
• InChI: InChI=1S/C16H18FN3O3/c17-11-2-4-12(5-3-11)23-7-1-6-20-9-14-13(18-10-19-14)8-15(20)16(21)22/h2-5,10,15H,1,6-9H2,(H,18,19)(H,21,22)
• InChIKey: RTGGJYNMUAXVKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(4-fluorophenoxy)propyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC传统名: 5-[3-(4-fluorophenoxy)propyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• 别名: 5-[3-(4-fluorophenoxy)propyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.95536137
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.446912
• LogD (pH = 7.4): -1.5192956
• Log P: -1.3771366
• 摩尔折射率: 81.7947 cm^3
• 极化性: 31.34278 Å^3
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.52
• LOG S: -4.9
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 6