5-(3-fluorophenoxymethyl)-N-(1-hydroxybutan-2-yl)-1H-pyrazole-3-carboxamide

• ChemBase ID: 821968
• Molecular Formular: C15H18FN3O3
• Molecular Mass: 307.3201232
• Monoisotopic Mass: 307.13321967
• SMILES: c1(n[nH]c(c1)COc1cc(F)ccc1)C(=O)NC(CO)CC
• Canonical SMILES: CCC(NC(=O)c1n[nH]c(c1)COc1cccc(c1)F)CO
• InChI: InChI=1S/C15H18FN3O3/c1-2-11(8-20)17-15(21)14-7-12(18-19-14)9-22-13-5-3-4-10(16)6-13/h3-7,11,20H,2,8-9H2,1H3,(H,17,21)(H,18,19)
• InChIKey: YQJRPXJOTSWVLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-fluorophenoxymethyl)-N-(1-hydroxybutan-2-yl)-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 5-(3-fluorophenoxymethyl)-N-(1-hydroxybutan-2-yl)-1H-pyrazole-3-carboxamide
• Synonyms: 5-[(3-fluorophenoxy)methyl]-N-[1-(hydroxymethyl)propyl]-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.107708
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.615991
• LogD (pH = 7.4): 1.6078744
• Log P: 1.6160969
• Molar Refractivity: 79.7533 cm^3
• Polarizability: 29.825966 Å^3
• Polar Surface Area: 87.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.49
• LOG S: -1.86
• Polar Surface Area: 87.24 Å^2
• Rotatable Bonds: 7