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

• ChemBase ID: 420455
• Molecular Formular: C16H22N6O2S
• Molecular Mass: 362.44988
• Monoisotopic Mass: 362.15249497
• SMILES: n12nc(cc1CNCCC2)CCC(=O)NCCC(=O)Nc1nccs1
• Canonical SMILES: O=C(CCc1nn2c(c1)CNCCC2)NCCC(=O)Nc1nccs1
• InChI: InChI=1S/C16H22N6O2S/c23-14(18-6-4-15(24)20-16-19-7-9-25-16)3-2-12-10-13-11-17-5-1-8-22(13)21-12/h7,9-10,17H,1-6,8,11H2,(H,18,23)(H,19,20,24)
• InChIKey: DMGLQQGFTUBUMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-N-{2-[(1,3-thiazol-2-yl)carbamoyl]ethyl}propanamide
• IUPAC Traditional name: 3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-N-{2-[(1,3-thiazol-2-yl)carbamoyl]ethyl}propanamide
• Synonyms: N~3~-[3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoyl]-N~1~-1,3-thiazol-2-yl-beta-alaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.772146
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.2625756
• LogD (pH = 7.4): -1.64127
• Log P: -0.36680228
• Molar Refractivity: 106.93 cm^3
• Polarizability: 36.131065 Å^3
• Polar Surface Area: 100.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.6
• LOG S: -2.64
• Polar Surface Area: 100.94 Å^2
• Rotatable Bonds: 7