6,6-dimethyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase ID: 642804
• Molecular Formular: C21H27N5
• Molecular Mass: 349.47258
• Monoisotopic Mass: 349.22664589
• SMILES: n1(c2c(cn1)C(NCc1cn(nc1)C)CC(C2)(C)C)c1c(C)cccc1
• Canonical SMILES: Cn1ncc(c1)CNC1CC(C)(C)Cc2c1cnn2c1ccccc1C
• InChI: InChI=1S/C21H27N5/c1-15-7-5-6-8-19(15)26-20-10-21(2,3)9-18(17(20)13-24-26)22-11-16-12-23-25(4)14-16/h5-8,12-14,18,22H,9-11H2,1-4H3
• InChIKey: RHUJMFWWGPVEOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,6-dimethyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC Traditional name: 6,6-dimethyl-1-(2-methylphenyl)-N-[(1-methylpyrazol-4-yl)methyl]-5,7-dihydro-4H-indazol-4-amine
• Synonyms: 6,6-dimethyl-1-(2-methylphenyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-1H-indazol-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9391338
• LogD (pH = 7.4): 2.652594
• Log P: 3.6231205
• Molar Refractivity: 117.4619 cm^3
• Polarizability: 40.960396 Å^3
• Polar Surface Area: 47.67 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: 3.12
• LOG S: -5.07
• Polar Surface Area: 47.67 Å^2
• Rotatable Bonds: 4