3-(3-benzyl-1H-1,2,4-triazol-5-yl)-1H-indazole

• ChemBase ID: 852397
• Molecular Formular: C16H13N5
• Molecular Mass: 275.30792
• Monoisotopic Mass: 275.11709544
• SMILES: c1(c2nc(n[nH]2)Cc2ccccc2)n[nH]c2c1cccc2
• Canonical SMILES: c1ccc(cc1)Cc1n[nH]c(n1)c1n[nH]c2c1cccc2
• InChI: InChI=1S/C16H13N5/c1-2-6-11(7-3-1)10-14-17-16(21-19-14)15-12-8-4-5-9-13(12)18-20-15/h1-9H,10H2,(H,18,20)(H,17,19,21)
• InChIKey: QEYZPRGFRNAEDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-benzyl-1H-1,2,4-triazol-5-yl)-1H-indazole
• IUPAC Traditional name: 3-(5-benzyl-2H-1,2,4-triazol-3-yl)-1H-indazole
• Synonyms: 3-(3-benzyl-1H-1,2,4-triazol-5-yl)-1H-indazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.971387
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.7951515
• LogD (pH = 7.4): 3.696619
• Log P: 3.7965798
• Molar Refractivity: 93.0105 cm^3
• Polarizability: 32.252007 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.79
• LOG S: -4.44
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 3