4-benzyl-3-ethyl-1-[4-(1H-pyrazol-1-yl)butanoyl]-1,4-diazepan-5-one

• ChemBase ID: 317413
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: N1(C(=O)CCN(C(=O)CCCn2nccc2)CC1CC)Cc1ccccc1
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)C(=O)CCCn1cccn1
• InChI: InChI=1S/C21H28N4O2/c1-2-19-17-23(20(26)10-6-13-24-14-7-12-22-24)15-11-21(27)25(19)16-18-8-4-3-5-9-18/h3-5,7-9,12,14,19H,2,6,10-11,13,15-17H2,1H3
• InChIKey: CELNSVJNUPCTSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-3-ethyl-1-[4-(1H-pyrazol-1-yl)butanoyl]-1,4-diazepan-5-one
• IUPAC Traditional name: 4-benzyl-3-ethyl-1-[4-(pyrazol-1-yl)butanoyl]-1,4-diazepan-5-one
• Synonyms: 4-benzyl-3-ethyl-1-[4-(1H-pyrazol-1-yl)butanoyl]-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8924874
• LogD (pH = 7.4): 1.8926221
• Log P: 1.8926238
• Molar Refractivity: 116.102 cm^3
• Polarizability: 40.515003 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.22
• LOG S: -3.78
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 7