5-fluoro-2-(5-{spiro[2.3]hexane-1-carbonyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)-1H-1,3-benzodiazole

• ChemBase ID: 572211
• Molecular Formular: C21H22FN5O
• Molecular Mass: 379.4306832
• Monoisotopic Mass: 379.18083857
• SMILES: c1(c2nc3c([nH]2)ccc(c3)F)nn2c(c1)CN(C(=O)C1C3(C1)CCC3)CCC2
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)c1nn2c(c1)CN(CCC2)C(=O)C1CC21CCC2
• InChI: InChI=1S/C21H22FN5O/c22-13-3-4-16-17(9-13)24-19(23-16)18-10-14-12-26(7-2-8-27(14)25-18)20(28)15-11-21(15)5-1-6-21/h3-4,9-10,15H,1-2,5-8,11-12H2,(H,23,24)
• InChIKey: ZBUXIIUTFZJSIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-(5-{spiro[2.3]hexane-1-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-{spiro[2.3]hexane-1-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-(spiro[2.3]hex-1-ylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.290662
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5513048
• LogD (pH = 7.4): 2.5644522
• Log P: 2.5651188
• Molar Refractivity: 123.6274 cm^3
• Polarizability: 40.657196 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.02
• LOG S: -3.69
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 2