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

• ChemBase ID: 795593
• Molecular Formular: C16H20FN3O2
• Molecular Mass: 305.3473032
• Monoisotopic Mass: 305.15395512
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NC(c1ccc(cc1)F)CO
• Canonical SMILES: OCC(c1ccc(cc1)F)NC(=O)c1cc(nn1C)C(C)C
• InChI: InChI=1S/C16H20FN3O2/c1-10(2)13-8-15(20(3)19-13)16(22)18-14(9-21)11-4-6-12(17)7-5-11/h4-8,10,14,21H,9H2,1-3H3,(H,18,22)
• InChIKey: MHDHJDPUTJUMEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(4-fluorophenyl)-2-hydroxyethyl]-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[1-(4-fluorophenyl)-2-hydroxyethyl]-5-isopropyl-2-methylpyrazole-3-carboxamide
• Synonyms: N-[1-(4-fluorophenyl)-2-hydroxyethyl]-3-isopropyl-1-methyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 2
• Log P: 1.57
• LOG S: -2.77
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3

JChem

• LogD (pH = 5.5): 2.00708
• LogD (pH = 7.4): 2.0071547
• Log P: 2.0071557
• Molar Refractivity: 93.3984 cm^3
• Polarizability: 30.778587 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.369486
• H Acceptors: 3
• H Donor: 2