3-(2-ethyl-1H-imidazol-1-yl)-N-[1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]propanamide

• ChemBase ID: 795334
• Molecular Formular: C23H28FN5O
• Molecular Mass: 409.4997232
• Monoisotopic Mass: 409.22778876
• SMILES: c12c(C(NC(=O)CCn3c(ncc3)CC)CC(C2)(C)C)cnn1c1cc(F)ccc1
• Canonical SMILES: CCc1nccn1CCC(=O)NC1CC(C)(C)Cc2c1cnn2c1cccc(c1)F
• InChI: InChI=1S/C23H28FN5O/c1-4-21-25-9-11-28(21)10-8-22(30)27-19-13-23(2,3)14-20-18(19)15-26-29(20)17-7-5-6-16(24)12-17/h5-7,9,11-12,15,19H,4,8,10,13-14H2,1-3H3,(H,27,30)
• InChIKey: ULKCBFMVZPXIAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-ethyl-1H-imidazol-1-yl)-N-[1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]propanamide
• IUPAC Traditional name: 3-(2-ethylimidazol-1-yl)-N-[1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]propanamide
• Synonyms: 3-(2-ethyl-1H-imidazol-1-yl)-N-[1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.785532
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3326974
• LogD (pH = 7.4): 3.129787
• Log P: 3.3267283
• Molar Refractivity: 114.9077 cm^3
• Polarizability: 44.044575 Å^3
• Polar Surface Area: 64.74 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: 3.99
• LOG S: -7.16
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 5