N-[1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(1H-pyrazol-1-yl)propanamide

• ChemBase ID: 347183
• Molecular Formular: C21H24FN5O
• Molecular Mass: 381.4465632
• Monoisotopic Mass: 381.19648863
• SMILES: c12c(C(NC(=O)CCn3nccc3)CC(C2)(C)C)cnn1c1cc(F)ccc1
• Canonical SMILES: O=C(NC1CC(C)(C)Cc2c1cnn2c1cccc(c1)F)CCn1cccn1
• InChI: InChI=1S/C21H24FN5O/c1-21(2)12-18(25-20(28)7-10-26-9-4-8-23-26)17-14-24-27(19(17)13-21)16-6-3-5-15(22)11-16/h3-6,8-9,11,14,18H,7,10,12-13H2,1-2H3,(H,25,28)
• InChIKey: LHEZIKUULLAGLS-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]-3-(1H-pyrazol-1-yl)propanamide
• IUPAC Traditional name: N-[1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-3-(pyrazol-1-yl)propanamide
• Synonyms: N-[1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(1H-pyrazol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.629412
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.825571
• LogD (pH = 7.4): 2.825779
• Log P: 2.8257818
• Molar Refractivity: 116.892 cm^3
• Polarizability: 40.438057 Å^3
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.6
• LOG S: -6.09
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 5