4-benzyl-3-ethyl-1-[2-(1H-pyrazol-4-yl)ethyl]-1,4-diazepan-5-one

• ChemBase ID: 675105
• Molecular Formular: C19H26N4O
• Molecular Mass: 326.43594
• Monoisotopic Mass: 326.21066147
• SMILES: N1(C(=O)CCN(CC1CC)CCc1c[nH]nc1)Cc1ccccc1
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)CCc1c[nH]nc1
• InChI: InChI=1S/C19H26N4O/c1-2-18-15-22(10-8-17-12-20-21-13-17)11-9-19(24)23(18)14-16-6-4-3-5-7-16/h3-7,12-13,18H,2,8-11,14-15H2,1H3,(H,20,21)
• InChIKey: FUBRKZLPSHRBAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-3-ethyl-1-[2-(1H-pyrazol-4-yl)ethyl]-1,4-diazepan-5-one
• IUPAC Traditional name: 4-benzyl-3-ethyl-1-[2-(1H-pyrazol-4-yl)ethyl]-1,4-diazepan-5-one
• Synonyms: 4-benzyl-3-ethyl-1-[2-(1H-pyrazol-4-yl)ethyl]-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.517552
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.2859088
• LogD (pH = 7.4): 1.4882789
• Log P: 2.354939
• Molar Refractivity: 97.0291 cm^3
• Polarizability: 37.07405 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.39
• LOG S: -3.62
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 6