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

• ChemBase ID: 320044
• Molecular Formular: C20H24FN3O3
• Molecular Mass: 373.4212632
• Monoisotopic Mass: 373.18016986
• SMILES: c12c(n(nc2)c2ccc(cc2)F)CC(CC1NC(=O)CCC(=O)OC)(C)C
• Canonical SMILES: COC(=O)CCC(=O)NC1CC(C)(C)Cc2c1cnn2c1ccc(cc1)F
• InChI: InChI=1S/C20H24FN3O3/c1-20(2)10-16(23-18(25)8-9-19(26)27-3)15-12-22-24(17(15)11-20)14-6-4-13(21)5-7-14/h4-7,12,16H,8-11H2,1-3H3,(H,23,25)
• InChIKey: RXGAZOKCLSBARC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.6624565
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.457015
• LogD (pH = 7.4): 2.45709
• Log P: 2.4570909
• Molar Refractivity: 99.4527 cm^3
• Polarizability: 38.50726 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: 3.58
• LOG S: -5.77
• Polar Surface Area: 73.22 Å^2
• Rotatable Bonds: 5