4-acetyl-N-[3-chloro-4-(1H-1,2,4-triazol-1-yl)phenyl]-1,4-diazepane-1-carboxamide

• ChemBase ID: 665794
• Molecular Formular: C16H19ClN6O2
• Molecular Mass: 362.81406
• Monoisotopic Mass: 362.12580156
• SMILES: C(=O)(N1CCN(C(=O)C)CCC1)Nc1cc(c(n2ncnc2)cc1)Cl
• Canonical SMILES: O=C(N1CCCN(CC1)C(=O)C)Nc1ccc(c(c1)Cl)n1ncnc1
• InChI: InChI=1S/C16H19ClN6O2/c1-12(24)21-5-2-6-22(8-7-21)16(25)20-13-3-4-15(14(17)9-13)23-11-18-10-19-23/h3-4,9-11H,2,5-8H2,1H3,(H,20,25)
• InChIKey: GCYSBAHFGPVVDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-acetyl-N-[3-chloro-4-(1H-1,2,4-triazol-1-yl)phenyl]-1,4-diazepane-1-carboxamide
• IUPAC Traditional name: 4-acetyl-N-[3-chloro-4-(1,2,4-triazol-1-yl)phenyl]-1,4-diazepane-1-carboxamide
• Synonyms: 4-acetyl-N-[3-chloro-4-(1H-1,2,4-triazol-1-yl)phenyl]-1,4-diazepane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.105083
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.46198484
• LogD (pH = 7.4): 0.4620787
• Log P: 0.46207997
• Molar Refractivity: 96.9184 cm^3
• Polarizability: 36.01411 Å^3
• Polar Surface Area: 83.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.72
• LOG S: -2.46
• Polar Surface Area: 83.36 Å^2
• Rotatable Bonds: 2