N-(2-oxoazepan-3-yl)-3-(1H-pyrazol-1-yl)benzamide

• ChemBase ID: 774477
• Molecular Formular: C16H18N4O2
• Molecular Mass: 298.33972
• Monoisotopic Mass: 298.14297584
• SMILES: n1(nccc1)c1cc(C(=O)NC2C(=O)NCCCC2)ccc1
• Canonical SMILES: O=C1NCCCCC1NC(=O)c1cccc(c1)n1cccn1
• InChI: InChI=1S/C16H18N4O2/c21-15(19-14-7-1-2-8-17-16(14)22)12-5-3-6-13(11-12)20-10-4-9-18-20/h3-6,9-11,14H,1-2,7-8H2,(H,17,22)(H,19,21)
• InChIKey: FNRFVRQLBSWYSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-oxoazepan-3-yl)-3-(1H-pyrazol-1-yl)benzamide
• IUPAC Traditional name: N-(2-oxoazepan-3-yl)-3-(pyrazol-1-yl)benzamide
• Synonyms: N-(2-oxo-3-azepanyl)-3-(1H-pyrazol-1-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.785233
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0903627
• LogD (pH = 7.4): 1.0904189
• Log P: 1.0904199
• Molar Refractivity: 83.0856 cm^3
• Polarizability: 31.770718 Å^3
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.22
• LOG S: -2.5
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 3