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

• ChemBase ID: 457148
• Molecular Formular: C22H30F2N4O
• Molecular Mass: 404.4966064
• Monoisotopic Mass: 404.23876804
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)NCc1c(c(ccc1F)C)F)C(=O)N(C)C
• Canonical SMILES: CC(Cn1nc(c2c1CCC(C2)NCc1c(F)ccc(c1F)C)C(=O)N(C)C)C
• InChI: InChI=1S/C22H30F2N4O/c1-13(2)12-28-19-9-7-15(10-16(19)21(26-28)22(29)27(4)5)25-11-17-18(23)8-6-14(3)20(17)24/h6,8,13,15,25H,7,9-12H2,1-5H3
• InChIKey: QQHTVDSXZBYCCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4553255
• LogD (pH = 7.4): 3.1876426
• Log P: 4.0078783
• Molar Refractivity: 122.9073 cm^3
• Polarizability: 41.506134 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.92
• LOG S: -5.57
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5