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

• ChemBase ID: 644826
• Molecular Formular: C18H19N7O2
• Molecular Mass: 365.38916
• Monoisotopic Mass: 365.16002288
• SMILES: c1(nc(n(n1)CC(O)CC)Cc1ccc(n2nnnc2)cc1)c1occc1
• Canonical SMILES: CCC(Cn1nc(nc1Cc1ccc(cc1)n1cnnn1)c1ccco1)O
• InChI: InChI=1S/C18H19N7O2/c1-2-15(26)11-24-17(20-18(21-24)16-4-3-9-27-16)10-13-5-7-14(8-6-13)25-12-19-22-23-25/h3-9,12,15,26H,2,10-11H2,1H3
• InChIKey: CZZHZFKGJIWKQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.72551
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.2752273
• LogD (pH = 7.4): 2.2752378
• Log P: 2.275238
• Molar Refractivity: 123.2701 cm^3
• Polarizability: 38.014725 Å^3
• Polar Surface Area: 107.68 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.52
• LOG S: -3.16
• Polar Surface Area: 107.68 Å^2
• Rotatable Bonds: 7