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

• ChemBase ID: 502444
• Molecular Formular: C20H20FN5O2
• Molecular Mass: 381.4035032
• Monoisotopic Mass: 381.16010313
• SMILES: c12n(nc(c1)CNC(=O)c1nc3c(F)cccc3cc1)CCCN(C2)C(=O)C
• Canonical SMILES: CC(=O)N1CCCn2c(C1)cc(n2)CNC(=O)c1ccc2c(n1)c(F)ccc2
• InChI: InChI=1S/C20H20FN5O2/c1-13(27)25-8-3-9-26-16(12-25)10-15(24-26)11-22-20(28)18-7-6-14-4-2-5-17(21)19(14)23-18/h2,4-7,10H,3,8-9,11-12H2,1H3,(H,22,28)
• InChIKey: YFBKZOAFCLKNOC-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)-8-fluoroquinoline-2-carboxamide
• IUPAC Traditional name: N-({5-acetyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-8-fluoroquinoline-2-carboxamide
• Synonyms: N-[(5-acetyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-8-fluoroquinoline-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.818726
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9442728
• LogD (pH = 7.4): 0.94430083
• Log P: 0.9443012
• Molar Refractivity: 112.3804 cm^3
• Polarizability: 39.22886 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.76
• LOG S: -2.63
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 3