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

• ChemBase ID: 716752
• Molecular Formular: C25H23FN4O2
• Molecular Mass: 430.4741232
• Monoisotopic Mass: 430.18050422
• SMILES: c1(n(nc(c1)C)CC)C(=O)NCC1Oc2c(cc(c3cc4c(nc3)cccc4)cc2F)C1
• Canonical SMILES: CCn1nc(cc1C(=O)NCC1Cc2c(O1)c(F)cc(c2)c1cnc2c(c1)cccc2)C
• InChI: InChI=1S/C25H23FN4O2/c1-3-30-23(8-15(2)29-30)25(31)28-14-20-11-18-10-17(12-21(26)24(18)32-20)19-9-16-6-4-5-7-22(16)27-13-19/h4-10,12-13,20H,3,11,14H2,1-2H3,(H,28,31)
• InChIKey: YJCHJOZOFZLHDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-N-{[7-fluoro-5-(quinolin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-methyl-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 2-ethyl-N-{[7-fluoro-5-(quinolin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-methylpyrazole-3-carboxamide
• Synonyms: 1-ethyl-N-{[7-fluoro-5-(3-quinolinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-methyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 1
• Log P: 4.48
• LOG S: -7.94

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.405629
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5605738
• LogD (pH = 7.4): 3.5747051
• Log P: 3.5748887
• Molar Refractivity: 130.96 cm^3
• Polarizability: 47.6125 Å^3
• Polar Surface Area: 69.04 Å^2