3-(pyridin-4-yl)-1H-indazole

• ChemBase ID: 5741
• Molecular Formular: C12H9N3
• Molecular Mass: 195.21996
• Monoisotopic Mass: 195.0796473
• SMILES: c12ccccc1[nH]nc2c1ccncc1
• Canonical SMILES: n1ccc(cc1)c1n[nH]c2c1cccc2
• InChI: InChI=1S/C12H9N3/c1-2-4-11-10(3-1)12(15-14-11)9-5-7-13-8-6-9/h1-8H,(H,14,15)
• InChIKey: MSRXUUDVRNWSTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyridin-4-yl)-1H-indazole
• IUPAC Traditional name: 3-(pyridin-4-yl)-1H-indazole
• Synonyms: 3-pyridin-4-yl-1H-indazole

Database IDs

• PubChem SID: 160969168; 99444584
• PubChem CID: 12412578

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.8422785
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1044757
• LogD (pH = 7.4): 2.1116188
• Log P: 2.111711
• Molar Refractivity: 58.6804 cm^3
• Polarizability: 24.841322 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.39
• LOG S: -2.9
• Solubility (Water): 2.48e-01 g/l

DETAILS

DrugBank - DB08113

Drug information: experimental