5-fluoro-2-[5-(oxolane-3-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-1H-1,3-benzodiazole

• ChemBase ID: 759832
• Molecular Formular: C19H20FN5O2
• Molecular Mass: 369.3928032
• Monoisotopic Mass: 369.16010313
• SMILES: c1(c2nc3c([nH]2)ccc(c3)F)nn2c(c1)CN(C(=O)C1COCC1)CCC2
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)c1nn2c(c1)CN(CCC2)C(=O)C1COCC1
• InChI: InChI=1S/C19H20FN5O2/c20-13-2-3-15-16(8-13)22-18(21-15)17-9-14-10-24(5-1-6-25(14)23-17)19(26)12-4-7-27-11-12/h2-3,8-9,12H,1,4-7,10-11H2,(H,21,22)
• InChIKey: HZOUYUFCFSZAIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-[5-(oxolane-3-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-fluoro-2-[5-(oxolane-3-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-1H-1,3-benzodiazole
• Synonyms: 2-(5-fluoro-1H-benzimidazol-2-yl)-5-(tetrahydrofuran-3-ylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.290662
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3359451
• LogD (pH = 7.4): 1.3490915
• Log P: 1.3497581
• Molar Refractivity: 118.4014 cm^3
• Polarizability: 38.41017 Å^3
• Polar Surface Area: 76.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.23
• LOG S: -2.94
• Polar Surface Area: 76.04 Å^2
• Rotatable Bonds: 2