N-{3-[5-(1H-1,2,4-triazol-3-yl)-1H-indazol-3-yl]phenyl}furan-2-carboxamide

• ChemBase ID: 4673
• Molecular Formular: C20H14N6O2
• Molecular Mass: 370.36416
• Monoisotopic Mass: 370.11782372
• SMILES: c1c2c([nH]nc2c2cccc(NC(=O)c3occc3)c2)ccc1c1nc[nH]n1
• Canonical SMILES: O=C(c1ccco1)Nc1cccc(c1)c1n[nH]c2c1cc(cc2)c1n[nH]cn1
• InChI: InChI=1S/C20H14N6O2/c27-20(17-5-2-8-28-17)23-14-4-1-3-12(9-14)18-15-10-13(19-21-11-22-26-19)6-7-16(15)24-25-18/h1-11H,(H,23,27)(H,24,25)(H,21,22,26)
• InChIKey: LMDMJDCLPIVGQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[5-(1H-1,2,4-triazol-3-yl)-1H-indazol-3-yl]phenyl}furan-2-carboxamide
• IUPAC Traditional name: N-{3-[5-(1H-1,2,4-triazol-3-yl)-1H-indazol-3-yl]phenyl}furan-2-carboxamide
• Synonyms: N-{3-[5-(1H-1,2,4-triazol-3-yl)-1H-indazol-3-yl]phenyl}furan-2-carboxamide

Database IDs

• PubChem SID: 99443491; 160968105
• PubChem CID: 22479942

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.748339
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.5248022
• LogD (pH = 7.4): 3.5230122
• Log P: 3.5248888
• Molar Refractivity: 117.0343 cm^3
• Polarizability: 41.28277 Å^3
• Polar Surface Area: 112.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.52
• LOG S: -3.59
• Solubility (Water): 9.41e-02 g/l

DETAILS

DrugBank - DB07020

Drug information: experimental