2-(2-chloro-4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-ylmethyl}phenoxy)propanoic acid

• ChemBase ID: 756513
• Molecular Formular: C16H18ClN3O3
• Molecular Mass: 335.78542
• Monoisotopic Mass: 335.10366913
• SMILES: c12c([nH]cn1)CCN(C2)Cc1cc(c(OC(C(=O)O)C)cc1)Cl
• Canonical SMILES: OC(=O)C(Oc1ccc(cc1Cl)CN1CCc2c(C1)nc[nH]2)C
• InChI: InChI=1S/C16H18ClN3O3/c1-10(16(21)22)23-15-3-2-11(6-12(15)17)7-20-5-4-13-14(8-20)19-9-18-13/h2-3,6,9-10H,4-5,7-8H2,1H3,(H,18,19)(H,21,22)
• InChIKey: PBHDQRPXSBUIMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloro-4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-ylmethyl}phenoxy)propanoic acid
• IUPAC Traditional name: 2-(2-chloro-4-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-ylmethyl}phenoxy)propanoic acid
• Synonyms: 2-[2-chloro-4-(1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-ylmethyl)phenoxy]propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9860947
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.4552048
• LogD (pH = 7.4): -0.43824247
• Log P: -0.26884443
• Molar Refractivity: 86.7899 cm^3
• Polarizability: 33.468784 Å^3
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.13
• LOG S: -4.68
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 5