N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3,5-dimethylfuran-2-carboxamide

• ChemBase ID: 410407
• Molecular Formular: C20H19F2N3O2
• Molecular Mass: 371.3805664
• Monoisotopic Mass: 371.1445333
• SMILES: n1(c2c(cn1)C(NC(=O)c1c(cc(o1)C)C)CCC2)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1ncc2c1CCCC2NC(=O)c1oc(cc1C)C
• InChI: InChI=1S/C20H19F2N3O2/c1-11-8-12(2)27-19(11)20(26)24-16-4-3-5-17-14(16)10-23-25(17)18-7-6-13(21)9-15(18)22/h6-10,16H,3-5H2,1-2H3,(H,24,26)
• InChIKey: LDCAGKVIJSGFRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3,5-dimethylfuran-2-carboxamide
• IUPAC Traditional name: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3,5-dimethylfuran-2-carboxamide
• Synonyms: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3,5-dimethyl-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.913976
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6692975
• LogD (pH = 7.4): 3.6693726
• Log P: 3.6693735
• Molar Refractivity: 98.2353 cm^3
• Polarizability: 36.189407 Å^3
• Polar Surface Area: 60.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.01
• LOG S: -6.82
• Polar Surface Area: 60.06 Å^2
• Rotatable Bonds: 3