5-{methyl[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]amino}-1-propylazepan-2-one

• ChemBase ID: 502698
• Molecular Formular: C21H30N4O
• Molecular Mass: 354.4891
• Monoisotopic Mass: 354.2419616
• SMILES: c1(n[nH]c(c1)c1ccccc1)C(N(C1CCN(C(=O)CC1)CCC)C)C
• Canonical SMILES: CCCN1CCC(CCC1=O)N(C(c1n[nH]c(c1)c1ccccc1)C)C
• InChI: InChI=1S/C21H30N4O/c1-4-13-25-14-12-18(10-11-21(25)26)24(3)16(2)19-15-20(23-22-19)17-8-6-5-7-9-17/h5-9,15-16,18H,4,10-14H2,1-3H3,(H,22,23)
• InChIKey: JSQCTWSVNGVMNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{methyl[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]amino}-1-propylazepan-2-one
• IUPAC Traditional name: 5-{methyl[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]amino}-1-propylazepan-2-one
• Synonyms: 5-{methyl[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]amino}-1-propyl-2-azepanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.478157
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.07138668
• LogD (pH = 7.4): 1.8298658
• Log P: 2.9078882
• Molar Refractivity: 106.2673 cm^3
• Polarizability: 42.215137 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.93
• LOG S: -3.24
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 4