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

• ChemBase ID: 541321
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: N1(C(=O)CCN(C(=O)CCCc2c[nH]nc2)CC1CC)Cc1ccccc1
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)C(=O)CCCc1c[nH]nc1
• InChI: InChI=1S/C21H28N4O2/c1-2-19-16-24(20(26)10-6-9-18-13-22-23-14-18)12-11-21(27)25(19)15-17-7-4-3-5-8-17/h3-5,7-8,13-14,19H,2,6,9-12,15-16H2,1H3,(H,22,23)
• InChIKey: FTQHWDXXKMMKAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.3182
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2920322
• LogD (pH = 7.4): 2.2921743
• Log P: 2.292176
• Molar Refractivity: 105.8566 cm^3
• Polarizability: 40.513744 Å^3
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.47
• LOG S: -4.0
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 7