N-{[4-fluoro-7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 346833
• Molecular Formular: C22H23FN4O2
• Molecular Mass: 394.4420232
• Monoisotopic Mass: 394.18050422
• SMILES: c1([nH]nc(c1)CC(C)C)C(=O)NCC1Oc2c(c(ccc2c2ccncc2)F)C1
• Canonical SMILES: CC(Cc1n[nH]c(c1)C(=O)NCC1Cc2c(O1)c(ccc2F)c1ccncc1)C
• InChI: InChI=1S/C22H23FN4O2/c1-13(2)9-15-10-20(27-26-15)22(28)25-12-16-11-18-19(23)4-3-17(21(18)29-16)14-5-7-24-8-6-14/h3-8,10,13,16H,9,11-12H2,1-2H3,(H,25,28)(H,26,27)
• InChIKey: WTESQDPAPZBCQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-fluoro-7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-{[4-fluoro-7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-(2-methylpropyl)-2H-pyrazole-3-carboxamide
• Synonyms: N-{[4-fluoro-7-(4-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-isobutyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.7802925
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0929892
• LogD (pH = 7.4): 3.148644
• Log P: 3.151201
• Molar Refractivity: 108.6937 cm^3
• Polarizability: 42.026836 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.65
• LOG S: -6.77
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 5