4-[5-(3-benzyl-1H-1,2,4-triazol-5-yl)furan-2-yl]-2-methylbut-3-yn-2-ol

• ChemBase ID: 696971
• Molecular Formular: C18H17N3O2
• Molecular Mass: 307.34648
• Monoisotopic Mass: 307.1320768
• SMILES: c1(nc(n[nH]1)Cc1ccccc1)c1oc(C#CC(O)(C)C)cc1
• Canonical SMILES: CC(C#Cc1ccc(o1)c1[nH]nc(n1)Cc1ccccc1)(O)C
• InChI: InChI=1S/C18H17N3O2/c1-18(2,22)11-10-14-8-9-15(23-14)17-19-16(20-21-17)12-13-6-4-3-5-7-13/h3-9,22H,12H2,1-2H3,(H,19,20,21)
• InChIKey: ZIFCFXRZFVLDLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(3-benzyl-1H-1,2,4-triazol-5-yl)furan-2-yl]-2-methylbut-3-yn-2-ol
• IUPAC Traditional name: 4-[5-(5-benzyl-2H-1,2,4-triazol-3-yl)furan-2-yl]-2-methylbut-3-yn-2-ol
• Synonyms: 4-[5-(3-benzyl-1H-1,2,4-triazol-5-yl)-2-furyl]-2-methylbut-3-yn-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.98005
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.1327078
• LogD (pH = 7.4): 3.0359054
• Log P: 3.1341076
• Molar Refractivity: 97.1406 cm^3
• Polarizability: 33.47725 Å^3
• Polar Surface Area: 74.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.56
• LOG S: -3.63
• Polar Surface Area: 74.94 Å^2
• Rotatable Bonds: 5