3-(furan-2-yl)-2-(4-{3-methylimidazo[1,5-a]pyridin-1-yl}-1H-1,2,3-triazol-1-yl)propanoic acid

• ChemBase ID: 675429
• Molecular Formular: C17H15N5O3
• Molecular Mass: 337.3327
• Monoisotopic Mass: 337.11748937
• SMILES: c1(c2nnn(c2)C(C(=O)O)Cc2occc2)nc(n2c1cccc2)C
• Canonical SMILES: OC(=O)C(n1nnc(c1)c1nc(n2c1cccc2)C)Cc1ccco1
• InChI: InChI=1S/C17H15N5O3/c1-11-18-16(14-6-2-3-7-21(11)14)13-10-22(20-19-13)15(17(23)24)9-12-5-4-8-25-12/h2-8,10,15H,9H2,1H3,(H,23,24)
• InChIKey: CTLHYBZRXSTRQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(furan-2-yl)-2-(4-{3-methylimidazo[1,5-a]pyridin-1-yl}-1H-1,2,3-triazol-1-yl)propanoic acid
• IUPAC Traditional name: 3-(furan-2-yl)-2-(4-{3-methylimidazo[1,5-a]pyridin-1-yl}-1,2,3-triazol-1-yl)propanoic acid
• Synonyms: 3-(2-furyl)-2-[4-(3-methylimidazo[1,5-a]pyridin-1-yl)-1H-1,2,3-triazol-1-yl]propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0894685
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.19981125
• LogD (pH = 7.4): -0.85823566
• Log P: -0.16989854
• Molar Refractivity: 100.1288 cm^3
• Polarizability: 35.119514 Å^3
• Polar Surface Area: 98.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.51
• LOG S: -2.55
• Polar Surface Area: 98.45 Å^2
• Rotatable Bonds: 5