(3S)-3-({[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl}amino)azepan-2-one

• ChemBase ID: 412923
• Molecular Formular: C21H23FN4O2
• Molecular Mass: 382.4313232
• Monoisotopic Mass: 382.18050422
• SMILES: n1c(c(cn1c1cc(F)ccc1)CN[C@@H]1C(=O)NCCCC1)c1oc(cc1)C
• Canonical SMILES: O=C1NCCCC[C@@H]1NCc1cn(nc1c1ccc(o1)C)c1cccc(c1)F
• InChI: InChI=1S/C21H23FN4O2/c1-14-8-9-19(28-14)20-15(12-24-18-7-2-3-10-23-21(18)27)13-26(25-20)17-6-4-5-16(22)11-17/h4-6,8-9,11,13,18,24H,2-3,7,10,12H2,1H3,(H,23,27)/t18-/m0/s1
• InChIKey: JMMIDTKNQARXGB-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-({[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl}amino)azepan-2-one
• IUPAC Traditional name: (3S)-3-({[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-4-yl]methyl}amino)azepan-2-one
• Synonyms: (3S)-3-({[1-(3-fluorophenyl)-3-(5-methyl-2-furyl)-1H-pyrazol-4-yl]methyl}amino)-2-azepanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.522957
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.30636287
• LogD (pH = 7.4): 2.0149436
• Log P: 3.010038
• Molar Refractivity: 104.8797 cm^3
• Polarizability: 41.5398 Å^3
• Polar Surface Area: 72.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.77
• LOG S: -3.45
• Polar Surface Area: 72.09 Å^2
• Rotatable Bonds: 5