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

• ChemBase ID: 641149
• Molecular Formular: C21H27F3N4O
• Molecular Mass: 408.4604896
• Monoisotopic Mass: 408.21369616
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)NCc1cc(c(c(c1)F)F)F)C(=O)N(C)C
• Canonical SMILES: CC(Cn1nc(c2c1CCC(C2)NCc1cc(F)c(c(c1)F)F)C(=O)N(C)C)C
• InChI: InChI=1S/C21H27F3N4O/c1-12(2)11-28-18-6-5-14(9-15(18)20(26-28)21(29)27(3)4)25-10-13-7-16(22)19(24)17(23)8-13/h7-8,12,14,25H,5-6,9-11H2,1-4H3
• InChIKey: DBQBLPUHOJPXDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.66911405
• LogD (pH = 7.4): 2.2288194
• Log P: 3.6371586
• Molar Refractivity: 118.0825 cm^3
• Polarizability: 39.485493 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: 2.42
• LOG S: -5.44
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5