1-[3-(2-fluorophenyl)-1H-pyrazole-5-carbonyl]-4-(hydroxymethyl)azepan-4-ol

• ChemBase ID: 753292
• Molecular Formular: C17H20FN3O3
• Molecular Mass: 333.3574032
• Monoisotopic Mass: 333.14886974
• SMILES: c1(cc(n[nH]1)c1c(F)cccc1)C(=O)N1CCC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(CC1)C(=O)c1[nH]nc(c1)c1ccccc1F
• InChI: InChI=1S/C17H20FN3O3/c18-13-5-2-1-4-12(13)14-10-15(20-19-14)16(23)21-8-3-6-17(24,11-22)7-9-21/h1-2,4-5,10,22,24H,3,6-9,11H2,(H,19,20)
• InChIKey: GRYQMFBADILEQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(2-fluorophenyl)-1H-pyrazole-5-carbonyl]-4-(hydroxymethyl)azepan-4-ol
• IUPAC Traditional name: 1-[5-(2-fluorophenyl)-2H-pyrazole-3-carbonyl]-4-(hydroxymethyl)azepan-4-ol
• Synonyms: 1-{[3-(2-fluorophenyl)-1H-pyrazol-5-yl]carbonyl}-4-(hydroxymethyl)-4-azepanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.047587
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.7401629
• LogD (pH = 7.4): 0.7308604
• Log P: 0.7402899
• Molar Refractivity: 88.0261 cm^3
• Polarizability: 34.01978 Å^3
• Polar Surface Area: 89.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.21
• LOG S: -2.76
• Polar Surface Area: 89.45 Å^2
• Rotatable Bonds: 3