1-[3-(furan-2-yl)-5-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]-1H-1,2,4-triazol-1-yl]butan-2-ol

• ChemBase ID: 716248
• Molecular Formular: C17H17N7O2
• Molecular Mass: 351.36258
• Monoisotopic Mass: 351.14437282
• SMILES: n1c(n(nc1c1occc1)CC(O)CC)c1c(c2nnn[nH]2)cccc1
• Canonical SMILES: CCC(Cn1nc(nc1c1ccccc1c1nnn[nH]1)c1ccco1)O
• InChI: InChI=1S/C17H17N7O2/c1-2-11(25)10-24-17(18-16(21-24)14-8-5-9-26-14)13-7-4-3-6-12(13)15-19-22-23-20-15/h3-9,11,25H,2,10H2,1H3,(H,19,20,22,23)
• InChIKey: BYEKYEWLQCNISF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(furan-2-yl)-5-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]-1H-1,2,4-triazol-1-yl]butan-2-ol
• IUPAC Traditional name: 1-[3-(furan-2-yl)-5-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]-1,2,4-triazol-1-yl]butan-2-ol
• Synonyms: 1-{3-(2-furyl)-5-[2-(1H-tetrazol-5-yl)phenyl]-1H-1,2,4-triazol-1-yl}butan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.166123
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.5588461
• LogD (pH = 7.4): 1.1641859
• Log P: 2.7065034
• Molar Refractivity: 139.6364 cm^3
• Polarizability: 36.9343 Å^3
• Polar Surface Area: 118.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.94
• LOG S: -3.42
• Polar Surface Area: 118.54 Å^2
• Rotatable Bonds: 6