1-[4-(1-benzyl-1H-pyrazole-4-carbonyl)-1,4-diazepan-1-yl]-2-methoxyethan-1-one

• ChemBase ID: 545497
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: c1(C(=O)N2CCN(C(=O)COC)CCC2)cn(nc1)Cc1ccccc1
• Canonical SMILES: COCC(=O)N1CCCN(CC1)C(=O)c1cnn(c1)Cc1ccccc1
• InChI: InChI=1S/C19H24N4O3/c1-26-15-18(24)21-8-5-9-22(11-10-21)19(25)17-12-20-23(14-17)13-16-6-3-2-4-7-16/h2-4,6-7,12,14H,5,8-11,13,15H2,1H3
• InChIKey: NCSWXJZWYPEGFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(1-benzyl-1H-pyrazole-4-carbonyl)-1,4-diazepan-1-yl]-2-methoxyethan-1-one
• IUPAC Traditional name: 1-[4-(1-benzylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]-2-methoxyethanone
• Synonyms: 1-[(1-benzyl-1H-pyrazol-4-yl)carbonyl]-4-(methoxyacetyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.824692
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.38341194
• LogD (pH = 7.4): 0.3834234
• Log P: 0.38342354
• Molar Refractivity: 110.0859 cm^3
• Polarizability: 37.258312 Å^3
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.06
• LOG S: -3.06
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 5