3-(difluoromethoxy)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}benzamide

• ChemBase ID: 456235
• Molecular Formular: C16H18F2N4O2
• Molecular Mass: 336.3365264
• Monoisotopic Mass: 336.13978228
• SMILES: n12nc(cc1CNCCC2)CNC(=O)c1cc(OC(F)F)ccc1
• Canonical SMILES: FC(Oc1cccc(c1)C(=O)NCc1cc2n(n1)CCCNC2)F
• InChI: InChI=1S/C16H18F2N4O2/c17-16(18)24-14-4-1-3-11(7-14)15(23)20-9-12-8-13-10-19-5-2-6-22(13)21-12/h1,3-4,7-8,16,19H,2,5-6,9-10H2,(H,20,23)
• InChIKey: AFTYYUQLBVOJAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(difluoromethoxy)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}benzamide
• IUPAC Traditional name: 3-(difluoromethoxy)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}benzamide
• Synonyms: 3-(difluoromethoxy)-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.31868
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.468322
• LogD (pH = 7.4): 0.16017735
• Log P: 1.417239
• Molar Refractivity: 95.5209 cm^3
• Polarizability: 31.536201 Å^3
• Polar Surface Area: 68.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.24
• LOG S: -3.17
• Polar Surface Area: 68.18 Å^2
• Rotatable Bonds: 5