N-(2-phenylphenyl)-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide

• ChemBase ID: 505996
• Molecular Formular: C22H24N4O
• Molecular Mass: 360.45216
• Monoisotopic Mass: 360.19501141
• SMILES: n12nc(cc1CNCCC2)CCC(=O)Nc1c(c2ccccc2)cccc1
• Canonical SMILES: O=C(Nc1ccccc1c1ccccc1)CCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C22H24N4O/c27-22(12-11-18-15-19-16-23-13-6-14-26(19)25-18)24-21-10-5-4-9-20(21)17-7-2-1-3-8-17/h1-5,7-10,15,23H,6,11-14,16H2,(H,24,27)
• InChIKey: YTGZPXJKXPOPFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.503116
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.09018502
• LogD (pH = 7.4): 1.5312408
• Log P: 2.8056507
• Molar Refractivity: 119.8816 cm^3
• Polarizability: 42.522354 Å^3
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.69
• LOG S: -3.27
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 5