N-[2-(4-fluorophenyl)-2-hydroxyethyl]-1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 754410
• Molecular Formular: C17H22FN3O2
• Molecular Mass: 319.3738832
• Monoisotopic Mass: 319.16960518
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NCC(c1ccc(cc1)F)O
• Canonical SMILES: OC(c1ccc(cc1)F)CNC(=O)c1cc(nn1C)CC(C)C
• InChI: InChI=1S/C17H22FN3O2/c1-11(2)8-14-9-15(21(3)20-14)17(23)19-10-16(22)12-4-6-13(18)7-5-12/h4-7,9,11,16,22H,8,10H2,1-3H3,(H,19,23)
• InChIKey: GFKGWVNHMKYODW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-fluorophenyl)-2-hydroxyethyl]-1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-methyl-5-(2-methylpropyl)pyrazole-3-carboxamide
• Synonyms: N-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-isobutyl-1-methyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.898245
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1956697
• LogD (pH = 7.4): 2.195756
• Log P: 2.1957572
• Molar Refractivity: 97.9735 cm^3
• Polarizability: 32.60923 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.7
• LOG S: -2.98
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 6