N-({5-acetyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3-amino-3-phenylpropanamide

• ChemBase ID: 831755
• Molecular Formular: C19H25N5O2
• Molecular Mass: 355.4341
• Monoisotopic Mass: 355.20082507
• SMILES: c12n(nc(c1)CNC(=O)CC(c1ccccc1)N)CCCN(C2)C(=O)C
• Canonical SMILES: O=C(CC(c1ccccc1)N)NCc1nn2c(c1)CN(CCC2)C(=O)C
• InChI: InChI=1S/C19H25N5O2/c1-14(25)23-8-5-9-24-17(13-23)10-16(22-24)12-21-19(26)11-18(20)15-6-3-2-4-7-15/h2-4,6-7,10,18H,5,8-9,11-13,20H2,1H3,(H,21,26)
• InChIKey: JSGPITKKFBMWFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({5-acetyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3-amino-3-phenylpropanamide
• IUPAC Traditional name: N-({5-acetyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3-amino-3-phenylpropanamide
• Synonyms: N-[(5-acetyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-3-amino-3-phenylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.270027
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.2966611
• LogD (pH = 7.4): -1.7891874
• Log P: -0.4989571
• Molar Refractivity: 110.2861 cm^3
• Polarizability: 38.355804 Å^3
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.63
• LOG S: -2.56
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 5