N-[1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxamide

• ChemBase ID: 431707
• Molecular Formular: C19H20FN5O2
• Molecular Mass: 369.3928032
• Monoisotopic Mass: 369.16010313
• SMILES: c12c(n(nc2)c2cc(F)ccc2)CC(CC1NC(=O)c1cc(=O)[nH][nH]1)(C)C
• Canonical SMILES: Fc1cccc(c1)n1ncc2c1CC(C)(C)CC2NC(=O)c1[nH][nH]c(=O)c1
• InChI: InChI=1S/C19H20FN5O2/c1-19(2)8-15(22-18(27)14-7-17(26)24-23-14)13-10-21-25(16(13)9-19)12-5-3-4-11(20)6-12/h3-7,10,15H,8-9H2,1-2H3,(H,22,27)(H2,23,24,26)
• InChIKey: JFHLUDCYOUYIOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: N-[1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-5-oxo-1,2-dihydropyrazole-3-carboxamide
• Synonyms: N-[1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.957021
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.96001774
• LogD (pH = 7.4): 0.32987317
• Log P: 1.5304768
• Molar Refractivity: 110.0935 cm^3
• Polarizability: 37.29202 Å^3
• Polar Surface Area: 88.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.26
• LOG S: -3.82
• Polar Surface Area: 95.57 Å^2
• Rotatable Bonds: 3