1-(3,5-difluorophenyl)-N-{[5-methyl-2-(1H-pyrazol-1-yl)phenyl]methyl}-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase ID: 842282
• Molecular Formular: C24H23F2N5
• Molecular Mass: 419.4697264
• Monoisotopic Mass: 419.1921522
• SMILES: n1(c2c(cn1)C(NCc1c(n3nccc3)ccc(c1)C)CCC2)c1cc(cc(c1)F)F
• Canonical SMILES: Cc1ccc(c(c1)CNC1CCCc2c1cnn2c1cc(F)cc(c1)F)n1cccn1
• InChI: InChI=1S/C24H23F2N5/c1-16-6-7-23(30-9-3-8-28-30)17(10-16)14-27-22-4-2-5-24-21(22)15-29-31(24)20-12-18(25)11-19(26)13-20/h3,6-13,15,22,27H,2,4-5,14H2,1H3
• InChIKey: PAXBGHBOEAMSPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,5-difluorophenyl)-N-{[5-methyl-2-(1H-pyrazol-1-yl)phenyl]methyl}-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC Traditional name: 1-(3,5-difluorophenyl)-N-{[5-methyl-2-(pyrazol-1-yl)phenyl]methyl}-4,5,6,7-tetrahydroindazol-4-amine
• Synonyms: 1-(3,5-difluorophenyl)-N-[5-methyl-2-(1H-pyrazol-1-yl)benzyl]-4,5,6,7-tetrahydro-1H-indazol-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0120492
• LogD (pH = 7.4): 3.572581
• Log P: 4.9794164
• Molar Refractivity: 118.3293 cm^3
• Polarizability: 45.060184 Å^3
• Polar Surface Area: 47.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.57
• LOG S: -6.42
• Polar Surface Area: 47.67 Å^2
• Rotatable Bonds: 5