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

• ChemBase ID: 671259
• Molecular Formular: C18H21FN4O3
• Molecular Mass: 360.3827432
• Monoisotopic Mass: 360.15976877
• SMILES: c12n(nc(c1)CNC(=O)c1c(F)cccc1OC)CCCN(C2)C(=O)C
• Canonical SMILES: COc1cccc(c1C(=O)NCc1cc2n(n1)CCCN(C2)C(=O)C)F
• InChI: InChI=1S/C18H21FN4O3/c1-12(24)22-7-4-8-23-14(11-22)9-13(21-23)10-20-18(25)17-15(19)5-3-6-16(17)26-2/h3,5-6,9H,4,7-8,10-11H2,1-2H3,(H,20,25)
• InChIKey: ZSKQOTOPPKVBNB-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)-2-fluoro-6-methoxybenzamide
• IUPAC Traditional name: N-({5-acetyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-fluoro-6-methoxybenzamide
• Synonyms: N-[(5-acetyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-2-fluoro-6-methoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.35253
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.2430965
• LogD (pH = 7.4): 0.24312028
• Log P: 0.24312493
• Molar Refractivity: 105.2943 cm^3
• Polarizability: 35.20627 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.12
• LOG S: -3.04
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 4