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

• ChemBase ID: 433675
• Molecular Formular: C22H23F3N4O2
• Molecular Mass: 432.4388296
• Monoisotopic Mass: 432.17731066
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1cc(c(c(c1)F)F)F)C(=O)N(Cc1occc1)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CC(CC2)NCc1cc(F)c(c(c1)F)F)C)Cc1ccco1
• InChI: InChI=1S/C22H23F3N4O2/c1-28(12-15-4-3-7-31-15)22(30)21-16-10-14(5-6-19(16)29(2)27-21)26-11-13-8-17(23)20(25)18(24)9-13/h3-4,7-9,14,26H,5-6,10-12H2,1-2H3
• InChIKey: LZHMRHOTZOIKNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-N,1-dimethyl-5-{[(3,4,5-trifluorophenyl)methyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: N-(furan-2-ylmethyl)-N,1-dimethyl-5-{[(3,4,5-trifluorophenyl)methyl]amino}-4,5,6,7-tetrahydroindazole-3-carboxamide
• Synonyms: N-(2-furylmethyl)-N,1-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): 0.20873775
• LogD (pH = 7.4): 1.7676278
• Log P: 3.1775753
• Molar Refractivity: 121.3418 cm^3
• Polarizability: 40.48129 Å^3
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.33
• LOG S: -5.38
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 6