5-phenyl-1H-indazol-3-amine

• ChemBase ID: 4814
• Molecular Formular: C13H11N3
• Molecular Mass: 209.24654
• Monoisotopic Mass: 209.09529737
• SMILES: c12cc(ccc2[nH]nc1N)c1ccccc1
• Canonical SMILES: Nc1n[nH]c2c1cc(cc2)c1ccccc1
• InChI: InChI=1S/C13H11N3/c14-13-11-8-10(6-7-12(11)15-16-13)9-4-2-1-3-5-9/h1-8H,(H3,14,15,16)
• InChIKey: ZCUSNQPYUNLATP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-phenyl-1H-indazol-3-amine
• IUPAC Traditional name: 5-phenyl-1H-indazol-3-amine
• Synonyms: 5-phenyl-1H-indazol-3-amine

Database IDs

• PubChem SID: 160968246; 99443632
• PubChem CID: 11492186

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.284121
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.7078881
• LogD (pH = 7.4): 2.7090497
• Log P: 2.7090647
• Molar Refractivity: 66.2232 cm^3
• Polarizability: 26.881445 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.92
• LOG S: -3.19
• Solubility (Water): 1.34e-01 g/l

DETAILS

DrugBank - DB07161

Drug information: experimental