4-[5-(1H-pyrazol-3-yl)furan-2-yl]-1-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}-1H-1,2,3-triazole

• ChemBase ID: 836637
• Molecular Formular: C18H14N8O
• Molecular Mass: 358.35676
• Monoisotopic Mass: 358.12905711
• SMILES: c1(nnn(c1)Cc1c(n2ncnc2)cccc1)c1oc(c2n[nH]cc2)cc1
• Canonical SMILES: c1ccc(c(c1)Cn1nnc(c1)c1ccc(o1)c1n[nH]cc1)n1cncn1
• InChI: InChI=1S/C18H14N8O/c1-2-4-16(26-12-19-11-21-26)13(3-1)9-25-10-15(23-24-25)18-6-5-17(27-18)14-7-8-20-22-14/h1-8,10-12H,9H2,(H,20,22)
• InChIKey: LFRLCPWSTKBBCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(1H-pyrazol-3-yl)furan-2-yl]-1-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}-1H-1,2,3-triazole
• IUPAC Traditional name: 4-[5-(1H-pyrazol-3-yl)furan-2-yl]-1-{[2-(1,2,4-triazol-1-yl)phenyl]methyl}-1,2,3-triazole
• Synonyms: 4-[5-(1H-pyrazol-3-yl)-2-furyl]-1-[2-(1H-1,2,4-triazol-1-yl)benzyl]-1H-1,2,3-triazole

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 103.24 Å^2
• Rotatable Bonds: 5
• H Acceptors: 6
• H Donor: 1
• Log P: 2.01
• LOG S: -3.53

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.073309
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4944775
• LogD (pH = 7.4): 2.494583
• Log P: 2.494585
• Molar Refractivity: 110.951 cm^3
• Polarizability: 39.41609 Å^3
• Polar Surface Area: 103.24 Å^2