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

• ChemBase ID: 608232
• Molecular Formular: C23H25F3N4O2
• Molecular Mass: 446.4654096
• Monoisotopic Mass: 446.19296072
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1c(C(F)(F)F)cccc1)C(=O)N(Cc1occc1)C
• Canonical SMILES: O=C(c1nn(c2c1CC(NCc1ccccc1C(F)(F)F)CC2)C)N(Cc1ccco1)C
• InChI: InChI=1S/C23H25F3N4O2/c1-29(14-17-7-5-11-32-17)22(31)21-18-12-16(9-10-20(18)30(2)28-21)27-13-15-6-3-4-8-19(15)23(24,25)26/h3-8,11,16,27H,9-10,12-14H2,1-2H3
• InChIKey: UARATEBPQGKUCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-N,1-dimethyl-5-({[2-(trifluoromethyl)phenyl]methyl}amino)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: N-(furan-2-ylmethyl)-N,1-dimethyl-5-({[2-(trifluoromethyl)phenyl]methyl}amino)-4,5,6,7-tetrahydroindazole-3-carboxamide
• Synonyms: N-(2-furylmethyl)-N,1-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): 0.5054512
• LogD (pH = 7.4): 1.7996022
• Log P: 3.627318
• Molar Refractivity: 126.6663 cm^3
• Polarizability: 42.394905 Å^3
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.92
• LOG S: -5.49
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 6