1-{[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl}-1,4-diazepan-5-one

• ChemBase ID: 671824
• Molecular Formular: C22H24N4O2
• Molecular Mass: 376.45156
• Monoisotopic Mass: 376.18992603
• SMILES: c1(c(nn(c1)C)c1ccc(Oc2ccccc2)cc1)CN1CCC(=O)NCC1
• Canonical SMILES: O=C1NCCN(CC1)Cc1cn(nc1c1ccc(cc1)Oc1ccccc1)C
• InChI: InChI=1S/C22H24N4O2/c1-25-15-18(16-26-13-11-21(27)23-12-14-26)22(24-25)17-7-9-20(10-8-17)28-19-5-3-2-4-6-19/h2-10,15H,11-14,16H2,1H3,(H,23,27)
• InChIKey: QMQLDGXAEUKGFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl}-1,4-diazepan-5-one
• IUPAC Traditional name: 1-{[1-methyl-3-(4-phenoxyphenyl)pyrazol-4-yl]methyl}-1,4-diazepan-5-one
• Synonyms: 1-{[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl}-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.36321
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.24041319
• LogD (pH = 7.4): 2.0139422
• Log P: 2.83607
• Molar Refractivity: 120.043 cm^3
• Polarizability: 43.241203 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.33
• LOG S: -2.42
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5