5-(azocan-1-yl)-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 739961
• Molecular Formular: C17H28N4O
• Molecular Mass: 304.43042
• Monoisotopic Mass: 304.22631154
• SMILES: c12c(nn(c1CCC(C2)N1CCCCCCC1)C)C(=O)NC
• Canonical SMILES: CNC(=O)c1nn(c2c1CC(CC2)N1CCCCCCC1)C
• InChI: InChI=1S/C17H28N4O/c1-18-17(22)16-14-12-13(8-9-15(14)20(2)19-16)21-10-6-4-3-5-7-11-21/h13H,3-12H2,1-2H3,(H,18,22)
• InChIKey: RAIPSUSILHJXGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(azocan-1-yl)-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: 5-(azocan-1-yl)-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• Synonyms: 5-(1-azocanyl)-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.193046
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2105198
• LogD (pH = 7.4): 0.16763768
• Log P: 2.1391518
• Molar Refractivity: 100.8185 cm^3
• Polarizability: 33.750336 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.5
• LOG S: -3.6
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 2