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

• ChemBase ID: 427300
• Molecular Formular: C15H17N3O3
• Molecular Mass: 287.31378
• Monoisotopic Mass: 287.12699142
• SMILES: n1c2c([nH]c1c1cc(OC)ccc1)CCN(C2)CC(=O)O
• Canonical SMILES: COc1cccc(c1)c1nc2c([nH]1)CCN(C2)CC(=O)O
• InChI: InChI=1S/C15H17N3O3/c1-21-11-4-2-3-10(7-11)15-16-12-5-6-18(9-14(19)20)8-13(12)17-15/h2-4,7H,5-6,8-9H2,1H3,(H,16,17)(H,19,20)
• InChIKey: XYDCNENXCNFQBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]acetic acid
• IUPAC Traditional name: [2-(3-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]acetic acid
• Synonyms: [2-(3-methoxyphenyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.3149256
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.7640754
• LogD (pH = 7.4): -1.8328568
• Log P: -1.7293777
• Molar Refractivity: 87.9802 cm^3
• Polarizability: 30.365114 Å^3
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.68
• LOG S: -4.8
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 4