N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-3-ethyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 676373
• Molecular Formular: C18H16F2N4O2
• Molecular Mass: 358.3420464
• Monoisotopic Mass: 358.12413221
• SMILES: c1([nH]nc(c1)CC)C(=O)NCc1c(Oc2c(cc(cc2)F)F)nccc1
• Canonical SMILES: CCc1n[nH]c(c1)C(=O)NCc1cccnc1Oc1ccc(cc1F)F
• InChI: InChI=1S/C18H16F2N4O2/c1-2-13-9-15(24-23-13)17(25)22-10-11-4-3-7-21-18(11)26-16-6-5-12(19)8-14(16)20/h3-9H,2,10H2,1H3,(H,22,25)(H,23,24)
• InChIKey: HCSZBWLPKWFGEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-3-ethyl-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-5-ethyl-2H-pyrazole-3-carboxamide
• Synonyms: N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-3-ethyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 92.2592 cm^3
• Polarizability: 33.88378 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 9.809213
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.990394
• LogD (pH = 7.4): 2.9889522
• Log P: 2.9906025

供应商提供(Chembridge)

• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 2
• Log P: 2.02
• LOG S: -3.54