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

• ChemBase ID: 522739
• Molecular Formular: C17H28N4O
• Molecular Mass: 304.43042
• Monoisotopic Mass: 304.22631154
• SMILES: c1(c2c(n(n1)C)CCC(C2)NC1CCCCCC1)C(=O)NC
• Canonical SMILES: CNC(=O)c1nn(c2c1CC(CC2)NC1CCCCCC1)C
• InChI: InChI=1S/C17H28N4O/c1-18-17(22)16-14-11-13(9-10-15(14)21(2)20-16)19-12-7-5-3-4-6-8-12/h12-13,19H,3-11H2,1-2H3,(H,18,22)
• InChIKey: XMUXCAMIRVXBBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.193262
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.9660538
• LogD (pH = 7.4): -0.39196748
• Log P: 2.2604396
• Molar Refractivity: 99.795 cm^3
• Polarizability: 33.750343 Å^3
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.14
• LOG S: -3.88
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 3