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

• ChemBase ID: 670030
• Molecular Formular: C15H18N4O3
• Molecular Mass: 302.32842
• Monoisotopic Mass: 302.13789046
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)NC1C(=O)NCCCC1
• Canonical SMILES: O=C1NCCCCC1NC(=O)c1[nH]nc(c1)c1ccc(o1)C
• InChI: InChI=1S/C15H18N4O3/c1-9-5-6-13(22-9)11-8-12(19-18-11)15(21)17-10-4-2-3-7-16-14(10)20/h5-6,8,10H,2-4,7H2,1H3,(H,16,20)(H,17,21)(H,18,19)
• InChIKey: NZILYKBLBQNINV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.683893
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.5213914
• LogD (pH = 7.4): 0.50020117
• Log P: 0.5216701
• Molar Refractivity: 80.5936 cm^3
• Polarizability: 31.124653 Å^3
• Polar Surface Area: 100.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.87
• LOG S: -1.97
• Polar Surface Area: 100.02 Å^2
• Rotatable Bonds: 3