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

• ChemBase ID: 316801
• Molecular Formular: C23H25F3N4O2
• Molecular Mass: 446.4654096
• Monoisotopic Mass: 446.19296072
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1cc(C(F)(F)F)ccc1)C(=O)N(Cc1occc1)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CC(CC2)NCc1cccc(c1)C(F)(F)F)C)Cc1ccco1
• InChI: InChI=1S/C23H25F3N4O2/c1-29(14-18-7-4-10-32-18)22(31)21-19-12-17(8-9-20(19)30(2)28-21)27-13-15-5-3-6-16(11-15)23(24,25)26/h3-7,10-11,17,27H,8-9,12-14H2,1-2H3
• InChIKey: XBGINBHAJCMULV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-N,1-dimethyl-5-({[3-(trifluoromethyl)phenyl]methyl}amino)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: N-(furan-2-ylmethyl)-N,1-dimethyl-5-({[3-(trifluoromethyl)phenyl]methyl}amino)-4,5,6,7-tetrahydroindazole-3-carboxamide
• Synonyms: N-(2-furylmethyl)-N,1-dimethyl-5-{[3-(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): 0.49505755
• LogD (pH = 7.4): 1.7572697
• Log P: 3.627318
• Molar Refractivity: 126.6663 cm^3
• Polarizability: 42.394894 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: -5.86
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 6