2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[5-fluoro-7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide

• ChemBase ID: 318385
• Molecular Formular: C22H24FN5O3
• Molecular Mass: 425.4560632
• Monoisotopic Mass: 425.18631787
• SMILES: n1(nc(cc1C)C)C(C(=O)NCC1Oc2c(c3nnc(cc3)OC)cc(cc2C1)F)C
• Canonical SMILES: COc1ccc(nn1)c1cc(F)cc2c1OC(C2)CNC(=O)C(n1nc(cc1C)C)C
• InChI: InChI=1S/C22H24FN5O3/c1-12-7-13(2)28(27-12)14(3)22(29)24-11-17-9-15-8-16(23)10-18(21(15)31-17)19-5-6-20(30-4)26-25-19/h5-8,10,14,17H,9,11H2,1-4H3,(H,24,29)
• InChIKey: RMXOFXGSIGHYAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[5-fluoro-7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide
• IUPAC Traditional name: 2-(3,5-dimethylpyrazol-1-yl)-N-{[5-fluoro-7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide
• Synonyms: 2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[5-fluoro-7-(6-methoxy-3-pyridazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.0619335
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.351988
• LogD (pH = 7.4): 2.3543153
• Log P: 2.354345
• Molar Refractivity: 124.9957 cm^3
• Polarizability: 43.832222 Å^3
• Polar Surface Area: 91.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.7
• LOG S: -6.23
• Polar Surface Area: 91.16 Å^2
• Rotatable Bonds: 5