2-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methoxy]-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}acetamide

• ChemBase ID: 435058
• Molecular Formular: C18H21FN6O2
• Molecular Mass: 372.3967432
• Monoisotopic Mass: 372.17100216
• SMILES: n12nc(cc1CNCCC2)CNC(=O)COCc1nc2c([nH]1)ccc(c2)F
• Canonical SMILES: O=C(NCc1nn2c(c1)CNCCC2)COCc1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C18H21FN6O2/c19-12-2-3-15-16(6-12)23-17(22-15)10-27-11-18(26)21-8-13-7-14-9-20-4-1-5-25(14)24-13/h2-3,6-7,20H,1,4-5,8-11H2,(H,21,26)(H,22,23)
• InChIKey: QTGYJIJSSMRQOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methoxy]-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}acetamide
• IUPAC Traditional name: 2-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methoxy]-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}acetamide
• Synonyms: 2-[(5-fluoro-1H-benzimidazol-2-yl)methoxy]-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.239275
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.1121972
• LogD (pH = 7.4): -1.4116751
• Log P: -0.1535443
• Molar Refractivity: 107.8982 cm^3
• Polarizability: 38.073715 Å^3
• Polar Surface Area: 96.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.15
• LOG S: -3.35
• Polar Surface Area: 96.86 Å^2
• Rotatable Bonds: 6