1-(2-{imidazo[1,2-a]pyridin-3-yl}ethyl)-4-[5-(1H-pyrazol-3-yl)furan-2-yl]-1H-1,2,3-triazole

• ChemBase ID: 339474
• Molecular Formular: C18H15N7O
• Molecular Mass: 345.358
• Monoisotopic Mass: 345.13380814
• SMILES: c1(nnn(c1)CCc1n2c(nc1)cccc2)c1oc(c2n[nH]cc2)cc1
• Canonical SMILES: c1[nH]nc(c1)c1ccc(o1)c1nnn(c1)CCc1cnc2n1cccc2
• InChI: InChI=1S/C18H15N7O/c1-2-9-25-13(11-19-18(25)3-1)7-10-24-12-15(22-23-24)17-5-4-16(26-17)14-6-8-20-21-14/h1-6,8-9,11-12H,7,10H2,(H,20,21)
• InChIKey: RQQXHVJZDWAZGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{imidazo[1,2-a]pyridin-3-yl}ethyl)-4-[5-(1H-pyrazol-3-yl)furan-2-yl]-1H-1,2,3-triazole
• IUPAC Traditional name: 1-(2-{imidazo[1,2-a]pyridin-3-yl}ethyl)-4-[5-(1H-pyrazol-3-yl)furan-2-yl]-1,2,3-triazole
• Synonyms: 3-(2-{4-[5-(1H-pyrazol-3-yl)-2-furyl]-1H-1,2,3-triazol-1-yl}ethyl)imidazo[1,2-a]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.073435
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.95556295
• LogD (pH = 7.4): 1.7655224
• Log P: 1.8615508
• Molar Refractivity: 108.0365 cm^3
• Polarizability: 37.940872 Å^3
• Polar Surface Area: 89.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.45
• LOG S: -3.81
• Polar Surface Area: 89.83 Å^2
• Rotatable Bonds: 5