N-(2-oxoazepan-3-yl)-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 556190
• Molecular Formular: C13H20N4O2
• Molecular Mass: 264.3235
• Monoisotopic Mass: 264.1586259
• SMILES: c1([nH]nc(c1)CCC)C(=O)NC1C(=O)NCCCC1
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)NC1CCCCNC1=O
• InChI: InChI=1S/C13H20N4O2/c1-2-5-9-8-11(17-16-9)13(19)15-10-6-3-4-7-14-12(10)18/h8,10H,2-7H2,1H3,(H,14,18)(H,15,19)(H,16,17)
• InChIKey: PHMOIYSCHCZOMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-oxoazepan-3-yl)-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-(2-oxoazepan-3-yl)-5-propyl-2H-pyrazole-3-carboxamide
• Synonyms: N-(2-oxo-3-azepanyl)-3-propyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.785912
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.50511485
• LogD (pH = 7.4): 0.50352097
• Log P: 0.5052611
• Molar Refractivity: 72.1082 cm^3
• Polarizability: 26.996893 Å^3
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: -1.02
• LOG S: -1.57
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 4