N-(adamantan-1-yl)-1-pentyl-1H-indazole-3-carboxamide

• ChemBase ID: 125662
• Molecular Formular: C23H31N3O
• Molecular Mass: 365.51174
• Monoisotopic Mass: 365.24671263
• SMILES: C1C2CC3CC1CC(C2)(C3)NC(=O)c1nn(CCCCC)c2c1cccc2
• Canonical SMILES: CCCCCn1nc(c2c1cccc2)C(=O)NC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C23H31N3O/c1-2-3-6-9-26-20-8-5-4-7-19(20)21(25-26)22(27)24-23-13-16-10-17(14-23)12-18(11-16)15-23/h4-5,7-8,16-18H,2-3,6,9-15H2,1H3,(H,24,27)
• InChIKey: UCTCCIPCJZKWEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(adamantan-1-yl)-1-pentyl-1H-indazole-3-carboxamide
• IUPAC Traditional name: N-(adamantan-1-yl)-1-pentylindazole-3-carboxamide
• Synonyms: AKB48 (drug)

Database IDs

• CAS Number: 1345973-53-6
• PubChem SID: 162220012
• PubChem CID: 57404063
• Wikipedia Title: AKB48_(drug)

CALCULATED PROPERTIES

• Acid pKa: 14.850052
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.7400246
• LogD (pH = 7.4): 4.7400246
• Log P: 4.7400246
• Molar Refractivity: 118.9836 cm^3
• Polarizability: 42.86236 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Legal Status: Temporary Class Drug (NZ), illegal in Japan