3-(3-fluorophenyl)-N-(pyridin-2-ylmethyl)-1H-pyrazole-4-carboxamide

• ChemBase ID: 479190
• Molecular Formular: C16H13FN4O
• Molecular Mass: 296.2990232
• Monoisotopic Mass: 296.10733928
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)C(=O)NCc1ncccc1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)NCc1ccccn1
• InChI: InChI=1S/C16H13FN4O/c17-12-5-3-4-11(8-12)15-14(10-20-21-15)16(22)19-9-13-6-1-2-7-18-13/h1-8,10H,9H2,(H,19,22)(H,20,21)
• InChIKey: CVCHUXPISORHPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-fluorophenyl)-N-(pyridin-2-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 3-(3-fluorophenyl)-N-(pyridin-2-ylmethyl)-1H-pyrazole-4-carboxamide
• Synonyms: 3-(3-fluorophenyl)-N-(2-pyridinylmethyl)-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 80.6346 cm^3
• Polarizability: 31.111464 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 9.660118
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.097775
• LogD (pH = 7.4): 2.1132042
• Log P: 2.1157963

供应商提供(Chembridge)

• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 2
• Log P: 1.6
• LOG S: -1.43