2,7-dioxo-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-1,3-diazepane-4-carboxamide

• ChemBase ID: 824661
• Molecular Formular: C16H17N5O3
• Molecular Mass: 327.33788
• Monoisotopic Mass: 327.13313943
• SMILES: C1(=O)NC(=O)CCC(N1)C(=O)NCc1cc(n2nccc2)ccc1
• Canonical SMILES: O=C1NC(=O)CCC(N1)C(=O)NCc1cccc(c1)n1cccn1
• InChI: InChI=1S/C16H17N5O3/c22-14-6-5-13(19-16(24)20-14)15(23)17-10-11-3-1-4-12(9-11)21-8-2-7-18-21/h1-4,7-9,13H,5-6,10H2,(H,17,23)(H2,19,20,22,24)
• InChIKey: PPTXPLQEFQITHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,7-dioxo-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-1,3-diazepane-4-carboxamide
• IUPAC Traditional name: 2,7-dioxo-N-{[3-(pyrazol-1-yl)phenyl]methyl}-1,3-diazepane-4-carboxamide
• Synonyms: 2,7-dioxo-N-[3-(1H-pyrazol-1-yl)benzyl]-1,3-diazepane-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.466713
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.0076394565
• LogD (pH = 7.4): -0.0076193917
• Log P: -0.0075818547
• Molar Refractivity: 86.0236 cm^3
• Polarizability: 33.22655 Å^3
• Polar Surface Area: 105.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.11
• LOG S: -2.8
• Polar Surface Area: 105.12 Å^2
• Rotatable Bonds: 4