N-(2-oxoazepan-3-yl)-1-(propan-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase ID: 747102
• Molecular Formular: C13H20N4O2
• Molecular Mass: 264.3235
• Monoisotopic Mass: 264.1586259
• SMILES: c1(cn(nc1)C(C)C)C(=O)NC1C(=O)NCCCC1
• Canonical SMILES: O=C1NCCCCC1NC(=O)c1cnn(c1)C(C)C
• InChI: InChI=1S/C13H20N4O2/c1-9(2)17-8-10(7-15-17)12(18)16-11-5-3-4-6-14-13(11)19/h7-9,11H,3-6H2,1-2H3,(H,14,19)(H,16,18)
• InChIKey: STTYHPSZUQUXTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-oxoazepan-3-yl)-1-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 1-isopropyl-N-(2-oxoazepan-3-yl)pyrazole-4-carboxamide
• Synonyms: 1-isopropyl-N-(2-oxo-3-azepanyl)-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.330646
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.20583223
• LogD (pH = 7.4): 0.20584379
• Log P: 0.20584439
• Molar Refractivity: 82.7947 cm^3
• Polarizability: 26.994907 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: -0.87
• LOG S: -1.7
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 3