N-{1-[(3-fluorophenyl)methyl]-4-methyl-1H-pyrazol-5-yl}-2,3-dihydro-1-benzofuran-7-carboxamide

• ChemBase ID: 535517
• Molecular Formular: C20H18FN3O2
• Molecular Mass: 351.3742232
• Monoisotopic Mass: 351.13830505
• SMILES: c1(n(ncc1C)Cc1cc(F)ccc1)NC(=O)c1c2OCCc2ccc1
• Canonical SMILES: Fc1cccc(c1)Cn1ncc(c1NC(=O)c1cccc2c1OCC2)C
• InChI: InChI=1S/C20H18FN3O2/c1-13-11-22-24(12-14-4-2-6-16(21)10-14)19(13)23-20(25)17-7-3-5-15-8-9-26-18(15)17/h2-7,10-11H,8-9,12H2,1H3,(H,23,25)
• InChIKey: DIPGOZQHCYSJMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(3-fluorophenyl)methyl]-4-methyl-1H-pyrazol-5-yl}-2,3-dihydro-1-benzofuran-7-carboxamide
• IUPAC Traditional name: N-{2-[(3-fluorophenyl)methyl]-4-methylpyrazol-3-yl}-2,3-dihydro-1-benzofuran-7-carboxamide
• Synonyms: N-[1-(3-fluorobenzyl)-4-methyl-1H-pyrazol-5-yl]-2,3-dihydro-1-benzofuran-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.579225
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8450384
• LogD (pH = 7.4): 3.8450944
• Log P: 3.8450954
• Molar Refractivity: 109.3912 cm^3
• Polarizability: 36.090866 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.93
• LOG S: -4.26
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 4