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

• ChemBase ID: 837625
• Molecular Formular: C14H15N5O3S
• Molecular Mass: 333.3656
• Monoisotopic Mass: 333.08956037
• SMILES: C1(=O)NC(=O)CCC(N1)C(=O)NCc1c(n[nH]c1)c1sccc1
• Canonical SMILES: O=C1NC(=O)CCC(N1)C(=O)NCc1c[nH]nc1c1cccs1
• InChI: InChI=1S/C14H15N5O3S/c20-11-4-3-9(17-14(22)18-11)13(21)15-6-8-7-16-19-12(8)10-2-1-5-23-10/h1-2,5,7,9H,3-4,6H2,(H,15,21)(H,16,19)(H2,17,18,20,22)
• InChIKey: NLAGVKBKRWTDIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.476324
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 0.020982878
• LogD (pH = 7.4): 0.020971043
• Log P: 0.021007359
• Molar Refractivity: 83.0034 cm^3
• Polarizability: 32.61656 Å^3
• Polar Surface Area: 115.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: -0.17
• LOG S: -2.8
• Polar Surface Area: 115.98 Å^2
• Rotatable Bonds: 4