3-(oxan-4-yl)-5-[5-(1H-pyrazol-1-ylmethyl)furan-2-yl]-1H-1,2,4-triazole

• ChemBase ID: 719653
• Molecular Formular: C15H17N5O2
• Molecular Mass: 299.32778
• Monoisotopic Mass: 299.13822481
• SMILES: n1c(c2oc(cc2)Cn2nccc2)[nH]nc1C1CCOCC1
• Canonical SMILES: O1CCC(CC1)c1n[nH]c(n1)c1ccc(o1)Cn1cccn1
• InChI: InChI=1S/C15H17N5O2/c1-6-16-20(7-1)10-12-2-3-13(22-12)15-17-14(18-19-15)11-4-8-21-9-5-11/h1-3,6-7,11H,4-5,8-10H2,(H,17,18,19)
• InChIKey: XJRHBSMKSLLXHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(oxan-4-yl)-5-[5-(1H-pyrazol-1-ylmethyl)furan-2-yl]-1H-1,2,4-triazole
• IUPAC Traditional name: 3-(oxan-4-yl)-5-[5-(pyrazol-1-ylmethyl)furan-2-yl]-1H-1,2,4-triazole
• Synonyms: 5-[5-(1H-pyrazol-1-ylmethyl)-2-furyl]-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.036015
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5036057
• LogD (pH = 7.4): 1.41744
• Log P: 1.5049554
• Molar Refractivity: 103.1806 cm^3
• Polarizability: 30.684855 Å^3
• Polar Surface Area: 81.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.23
• LOG S: -2.89
• Polar Surface Area: 81.76 Å^2
• Rotatable Bonds: 4