N-methyl-3-(2-oxoazepan-1-yl)-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]propanamide

• ChemBase ID: 728403
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: n1(ncc(c1)CN(C(=O)CCN1C(=O)CCCCC1)C)c1ccccc1
• Canonical SMILES: CN(C(=O)CCN1CCCCCC1=O)Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C20H26N4O2/c1-22(19(25)11-13-23-12-7-3-6-10-20(23)26)15-17-14-21-24(16-17)18-8-4-2-5-9-18/h2,4-5,8-9,14,16H,3,6-7,10-13,15H2,1H3
• InChIKey: VKAWDLJHCWWQFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-3-(2-oxoazepan-1-yl)-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]propanamide
• IUPAC Traditional name: N-methyl-3-(2-oxoazepan-1-yl)-N-[(1-phenylpyrazol-4-yl)methyl]propanamide
• Synonyms: N-methyl-3-(2-oxo-1-azepanyl)-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6988698
• LogD (pH = 7.4): 1.6989009
• Log P: 1.6989013
• Molar Refractivity: 101.7305 cm^3
• Polarizability: 39.345383 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.75
• LOG S: -3.28
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 6