2-oxo-4-phenyl-N-({5-propyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)butanamide

• ChemBase ID: 578929
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: c12n(nc(c1)CNC(=O)C(=O)CCc1ccccc1)CCCN(C2)CCC
• Canonical SMILES: CCCN1CCCn2c(C1)cc(n2)CNC(=O)C(=O)CCc1ccccc1
• InChI: InChI=1S/C21H28N4O2/c1-2-11-24-12-6-13-25-19(16-24)14-18(23-25)15-22-21(27)20(26)10-9-17-7-4-3-5-8-17/h3-5,7-8,14H,2,6,9-13,15-16H2,1H3,(H,22,27)
• InChIKey: PFIWVSLOJFKSPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-4-phenyl-N-({5-propyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)butanamide
• IUPAC Traditional name: 2-oxo-4-phenyl-N-({5-propyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)butanamide
• Synonyms: 2-oxo-4-phenyl-N-[(5-propyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.355378
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5744846
• LogD (pH = 7.4): 2.2352877
• Log P: 2.624484
• Molar Refractivity: 117.6145 cm^3
• Polarizability: 40.82039 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.83
• LOG S: -3.45
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 8