5-(3-fluorophenoxymethyl)-N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-1H-pyrazole-3-carboxamide

• ChemBase ID: 370051
• Molecular Formular: C18H20FN5O2
• Molecular Mass: 357.3821032
• Monoisotopic Mass: 357.16010313
• SMILES: c1(n[nH]c(c1)COc1cc(F)ccc1)C(=O)NC(Cc1[nH]nc(c1)C)C
• Canonical SMILES: CC(NC(=O)c1n[nH]c(c1)COc1cccc(c1)F)Cc1[nH]nc(c1)C
• InChI: InChI=1S/C18H20FN5O2/c1-11(6-14-7-12(2)21-22-14)20-18(25)17-9-15(23-24-17)10-26-16-5-3-4-13(19)8-16/h3-5,7-9,11H,6,10H2,1-2H3,(H,20,25)(H,21,22)(H,23,24)
• InChIKey: PWFHOWUCXKZNBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-fluorophenoxymethyl)-N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 5-(3-fluorophenoxymethyl)-N-[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]-1H-pyrazole-3-carboxamide
• Synonyms: 5-[(3-fluorophenoxy)methyl]-N-[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.109992
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.9222344
• LogD (pH = 7.4): 1.9154685
• Log P: 1.9236646
• Molar Refractivity: 96.5714 cm^3
• Polarizability: 35.49832 Å^3
• Polar Surface Area: 95.69 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: 1.02
• LOG S: -2.68
• Polar Surface Area: 95.69 Å^2
• Rotatable Bonds: 7