3-(4,5-dihydro-1H-imidazol-2-yl)-1H-indazole

• ChemBase ID: 266585
• Molecular Formular: C10H10N4
• Molecular Mass: 186.2132
• Monoisotopic Mass: 186.09054634
• SMILES: c1(n[nH]c2c1cccc2)C1=NCCN1
• Canonical SMILES: C1CN=C(N1)c1n[nH]c2c1cccc2
• InChI: InChI=1S/C10H10N4/c1-2-4-8-7(3-1)9(14-13-8)10-11-5-6-12-10/h1-4H,5-6H2,(H,11,12)(H,13,14)
• InChIKey: GGHWNKILOXEEOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD15209702
• PubChem SID: 164322495
• PubChem CID: 47002746

CALCULATED PROPERTIES

• Acid pKa: 13.441537
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.17948574
• LogD (pH = 7.4): 0.9071872
• Log P: 0.932387
• Molar Refractivity: 54.661 cm^3
• Polarizability: 21.30182 Å^3
• Polar Surface Area: 53.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.126

Product Information

• Purity: 95%