3-[2-(3-fluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]propanoic acid

• ChemBase编号: 388026
• 分子式: C15H16FN3O2
• 平均质量: 289.3048432
• 单一同位素质量: 289.12265499
• SMILES: n1c2c([nH]c1c1cc(F)ccc1)CCN(C2)CCC(=O)O
• Canonical SMILES: OC(=O)CCN1CCc2c(C1)nc([nH]2)c1cccc(c1)F
• InChI: InChI=1S/C15H16FN3O2/c16-11-3-1-2-10(8-11)15-17-12-4-6-19(7-5-14(20)21)9-13(12)18-15/h1-3,8H,4-7,9H2,(H,17,18)(H,20,21)
• InChIKey: IWADZFXHXCQCQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3-fluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]propanoic acid
• IUPAC传统名: 3-[2-(3-fluorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]propanoic acid
• 别名: 3-[2-(3-fluorophenyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.214496
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1607797
• LogD (pH = 7.4): -1.3134708
• Log P: -1.1598178
• 摩尔折射率: 86.4328 cm^3
• 极化性: 29.36514 Å^3
• 极化表面积: 69.22 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: 4
• 质子供体: 2
• Log P: 1.84
• LOG S: -4.95
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 4