1-(2,3-dimethylphenyl)-N-[(3-methylquinoxalin-2-yl)methyl]-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase ID: 589549
• Molecular Formular: C25H27N5
• Molecular Mass: 397.51538
• Monoisotopic Mass: 397.22664589
• SMILES: n1(c2c(cn1)C(NCc1nc3c(nc1C)cccc3)CCC2)c1c(c(ccc1)C)C
• Canonical SMILES: Cc1nc2ccccc2nc1CNC1CCCc2c1cnn2c1cccc(c1C)C
• InChI: InChI=1S/C25H27N5/c1-16-8-6-12-24(17(16)2)30-25-13-7-11-20(19(25)14-27-30)26-15-23-18(3)28-21-9-4-5-10-22(21)29-23/h4-6,8-10,12,14,20,26H,7,11,13,15H2,1-3H3
• InChIKey: XSDPRAUCOWECDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dimethylphenyl)-N-[(3-methylquinoxalin-2-yl)methyl]-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC Traditional name: 1-(2,3-dimethylphenyl)-N-[(3-methylquinoxalin-2-yl)methyl]-4,5,6,7-tetrahydroindazol-4-amine
• Synonyms: 1-(2,3-dimethylphenyl)-N-[(3-methyl-2-quinoxalinyl)methyl]-4,5,6,7-tetrahydro-1H-indazol-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6091688
• LogD (pH = 7.4): 4.2626925
• Log P: 4.6602902
• Molar Refractivity: 120.0377 cm^3
• Polarizability: 48.031494 Å^3
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.0
• LOG S: -5.79
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 4