N,N-dimethyl-1-(prop-2-en-1-yl)-5-({[2-(trifluoromethyl)phenyl]methyl}amino)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 844407
• Molecular Formular: C21H25F3N4O
• Molecular Mass: 406.4446096
• Monoisotopic Mass: 406.1980461
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCc1c(C(F)(F)F)cccc1)C(=O)N(C)C
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCc1ccccc1C(F)(F)F)C(=O)N(C)C
• InChI: InChI=1S/C21H25F3N4O/c1-4-11-28-18-10-9-15(12-16(18)19(26-28)20(29)27(2)3)25-13-14-7-5-6-8-17(14)21(22,23)24/h4-8,15,25H,1,9-13H2,2-3H3
• InChIKey: FCPJCIGDNBQYRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-1-(prop-2-en-1-yl)-5-({[2-(trifluoromethyl)phenyl]methyl}amino)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: N,N-dimethyl-1-(prop-2-en-1-yl)-5-({[2-(trifluoromethyl)phenyl]methyl}amino)-4,5,6,7-tetrahydroindazole-3-carboxamide
• Synonyms: 1-allyl-N,N-dimethyl-5-{[2-(trifluoromethyl)benzyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.45288363
• LogD (pH = 7.4): 1.7496594
• Log P: 3.573848
• Molar Refractivity: 118.8255 cm^3
• Polarizability: 39.40338 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.33
• LOG S: -5.39
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6