methyl 4-{[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]carbamoyl}butanoate

• ChemBase ID: 623581
• Molecular Formular: C19H21F2N3O3
• Molecular Mass: 377.3851464
• Monoisotopic Mass: 377.15509799
• SMILES: n1(c2c(cn1)C(NC(=O)CCCC(=O)OC)CCC2)c1c(cc(cc1)F)F
• Canonical SMILES: COC(=O)CCCC(=O)NC1CCCc2c1cnn2c1ccc(cc1F)F
• InChI: InChI=1S/C19H21F2N3O3/c1-27-19(26)7-3-6-18(25)23-15-4-2-5-16-13(15)11-22-24(16)17-9-8-12(20)10-14(17)21/h8-11,15H,2-7H2,1H3,(H,23,25)
• InChIKey: ZLQSSKLNUBNSDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]carbamoyl}butanoate
• IUPAC Traditional name: methyl 4-{[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]carbamoyl}butanoate
• Synonyms: methyl 5-{[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}-5-oxopentanoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.005639
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4572191
• LogD (pH = 7.4): 2.4572942
• Log P: 2.4572952
• Molar Refractivity: 95.2464 cm^3
• Polarizability: 36.416595 Å^3
• Polar Surface Area: 73.22 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: 3.06
• LOG S: -5.74
• Polar Surface Area: 73.22 Å^2
• Rotatable Bonds: 6