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

• ChemBase ID: 500160
• Molecular Formular: C16H20ClN5O3
• Molecular Mass: 365.8147
• Monoisotopic Mass: 365.12546721
• SMILES: c12n(nc(c1)CNC(=O)CCc1cc(no1)Cl)CCCN(C2)C(=O)C
• Canonical SMILES: O=C(CCc1onc(c1)Cl)NCc1nn2c(c1)CN(CCC2)C(=O)C
• InChI: InChI=1S/C16H20ClN5O3/c1-11(23)21-5-2-6-22-13(10-21)7-12(19-22)9-18-16(24)4-3-14-8-15(17)20-25-14/h7-8H,2-6,9-10H2,1H3,(H,18,24)
• InChIKey: HIEMYJZAOLMXPB-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-(3-chloro-1,2-oxazol-5-yl)propanamide
• IUPAC Traditional name: N-({5-acetyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3-(3-chloro-1,2-oxazol-5-yl)propanamide
• Synonyms: N-[(5-acetyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-3-(3-chloroisoxazol-5-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.035388
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.36433917
• LogD (pH = 7.4): -0.36431122
• Log P: -0.36431077
• Molar Refractivity: 104.6067 cm^3
• Polarizability: 34.913795 Å^3
• Polar Surface Area: 93.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.24
• LOG S: -2.12
• Polar Surface Area: 93.26 Å^2
• Rotatable Bonds: 5