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

• ChemBase ID: 328030
• Molecular Formular: C21H19F2N3O2
• Molecular Mass: 383.3912664
• Monoisotopic Mass: 383.1445333
• SMILES: c1(n[nH]c(c1)C)C(=O)NCC1Oc2c(c3cc(c(cc3)F)C)cc(cc2C1)F
• Canonical SMILES: Fc1cc2CC(Oc2c(c1)c1ccc(c(c1)C)F)CNC(=O)c1n[nH]c(c1)C
• InChI: InChI=1S/C21H19F2N3O2/c1-11-5-13(3-4-18(11)23)17-9-15(22)7-14-8-16(28-20(14)17)10-24-21(27)19-6-12(2)25-26-19/h3-7,9,16H,8,10H2,1-2H3,(H,24,27)(H,25,26)
• InChIKey: PPYAWJGOVCDZBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.019421
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.126895
• LogD (pH = 7.4): 4.125897
• Log P: 4.1269135
• Molar Refractivity: 102.6404 cm^3
• Polarizability: 38.852608 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.96
• LOG S: -7.72
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 4