1-ethyl-N-methyl-5-{[(2-methylphenyl)methyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 434476
• Molecular Formular: C19H26N4O
• Molecular Mass: 326.43594
• Monoisotopic Mass: 326.21066147
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1c(C)cccc1)C(=O)NC
• Canonical SMILES: CNC(=O)c1nn(c2c1CC(CC2)NCc1ccccc1C)CC
• InChI: InChI=1S/C19H26N4O/c1-4-23-17-10-9-15(11-16(17)18(22-23)19(24)20-3)21-12-14-8-6-5-7-13(14)2/h5-8,15,21H,4,9-12H2,1-3H3,(H,20,24)
• InChIKey: HHFBPFARVHWZLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-N-methyl-5-{[(2-methylphenyl)methyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: 1-ethyl-N-methyl-5-{[(2-methylphenyl)methyl]amino}-4,5,6,7-tetrahydroindazole-3-carboxamide
• Synonyms: 1-ethyl-N-methyl-5-[(2-methylbenzyl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.187361
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.563017
• LogD (pH = 7.4): 0.5245995
• Log P: 2.6113029
• Molar Refractivity: 108.5822 cm^3
• Polarizability: 36.625736 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: 2.56
• LOG S: -4.24
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 4