4-benzyl-3-ethyl-1-{1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carbonyl}-1,4-diazepan-5-one

• ChemBase ID: 588167
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: c1(c2n(nc1)ccn2C)C(=O)N1CC(N(C(=O)CC1)Cc1ccccc1)CC
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)C(=O)c1cnn2c1n(C)cc2
• InChI: InChI=1S/C21H25N5O2/c1-3-17-15-24(21(28)18-13-22-26-12-11-23(2)20(18)26)10-9-19(27)25(17)14-16-7-5-4-6-8-16/h4-8,11-13,17H,3,9-10,14-15H2,1-2H3
• InChIKey: PGSCVZLYCYSMOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-3-ethyl-1-{1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carbonyl}-1,4-diazepan-5-one
• IUPAC Traditional name: 4-benzyl-3-ethyl-1-{1-methylpyrazolo[1,5-a]imidazole-7-carbonyl}-1,4-diazepan-5-one
• Synonyms: 4-benzyl-3-ethyl-1-[(1-methyl-1H-imidazo[1,2-b]pyrazol-7-yl)carbonyl]-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2307851
• LogD (pH = 7.4): 2.2307854
• Log P: 2.2307854
• Molar Refractivity: 117.5091 cm^3
• Polarizability: 40.399647 Å^3
• Polar Surface Area: 62.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.01
• LOG S: -2.82
• Polar Surface Area: 62.85 Å^2
• Rotatable Bonds: 4