1-methyl-5-[(2-methylpropyl)amino]-N-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 789019
• Molecular Formular: C21H30N4O
• Molecular Mass: 354.4891
• Monoisotopic Mass: 354.2419616
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCC(C)C)C(=O)NCCc1ccccc1
• Canonical SMILES: CC(CNC1CCc2c(C1)c(nn2C)C(=O)NCCc1ccccc1)C
• InChI: InChI=1S/C21H30N4O/c1-15(2)14-23-17-9-10-19-18(13-17)20(24-25(19)3)21(26)22-12-11-16-7-5-4-6-8-16/h4-8,15,17,23H,9-14H2,1-3H3,(H,22,26)
• InChIKey: ORKIJPIBOMXOBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-5-[(2-methylpropyl)amino]-N-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: 1-methyl-5-[(2-methylpropyl)amino]-N-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• Synonyms: 5-(isobutylamino)-1-methyl-N-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.291628
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.053243402
• LogD (pH = 7.4): 0.7283876
• Log P: 3.274038
• Molar Refractivity: 117.2916 cm^3
• Polarizability: 40.39111 Å^3
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.1
• LOG S: -5.36
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 6