methyl 3-{[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]carbamoyl}propanoate

• ChemBase ID: 583157
• Molecular Formular: C18H19F2N3O3
• Molecular Mass: 363.3585664
• Monoisotopic Mass: 363.13944792
• SMILES: n1(c2c(cn1)C(NC(=O)CCC(=O)OC)CCC2)c1c(cc(cc1)F)F
• Canonical SMILES: COC(=O)CCC(=O)NC1CCCc2c1cnn2c1ccc(cc1F)F
• InChI: InChI=1S/C18H19F2N3O3/c1-26-18(25)8-7-17(24)22-14-3-2-4-15-12(14)10-21-23(15)16-6-5-11(19)9-13(16)20/h5-6,9-10,14H,2-4,7-8H2,1H3,(H,22,24)
• InChIKey: GUUNEZVSSWPKQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]carbamoyl}propanoate
• IUPAC Traditional name: methyl 3-{[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]carbamoyl}propanoate
• Synonyms: methyl 4-{[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}-4-oxobutanoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.922823
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0126505
• LogD (pH = 7.4): 2.0127256
• Log P: 2.0127265
• Molar Refractivity: 90.6454 cm^3
• Polarizability: 34.591785 Å^3
• Polar Surface Area: 73.22 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: 2.75
• LOG S: -5.33
• Polar Surface Area: 73.22 Å^2
• Rotatable Bonds: 5