1-benzyl-5-(cyclopentylamino)-N-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 637882
• Molecular Formular: C21H28N4O
• Molecular Mass: 352.47322
• Monoisotopic Mass: 352.22631154
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCC(C2)NC1CCCC1)C(=O)NC
• Canonical SMILES: CNC(=O)c1nn(c2c1CC(CC2)NC1CCCC1)Cc1ccccc1
• InChI: InChI=1S/C21H28N4O/c1-22-21(26)20-18-13-17(23-16-9-5-6-10-16)11-12-19(18)25(24-20)14-15-7-3-2-4-8-15/h2-4,7-8,16-17,23H,5-6,9-14H2,1H3,(H,22,26)
• InChIKey: TYTZZBXTNWEJLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.178337
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.1235719
• LogD (pH = 7.4): 0.5736863
• Log P: 3.0957754
• Molar Refractivity: 115.2056 cm^3
• Polarizability: 39.659187 Å^3
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.59
• LOG S: -4.57
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 5