N-({5-[(2-fluoro-5-methylphenyl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-methoxyacetamide

• ChemBase ID: 821595
• Molecular Formular: C19H25FN4O2
• Molecular Mass: 360.4258032
• Monoisotopic Mass: 360.19615428
• SMILES: c12n(nc(c1)CNC(=O)COC)CCCN(C2)Cc1c(ccc(c1)C)F
• Canonical SMILES: COCC(=O)NCc1nn2c(c1)CN(CCC2)Cc1cc(C)ccc1F
• InChI: InChI=1S/C19H25FN4O2/c1-14-4-5-18(20)15(8-14)11-23-6-3-7-24-17(12-23)9-16(22-24)10-21-19(25)13-26-2/h4-5,8-9H,3,6-7,10-13H2,1-2H3,(H,21,25)
• InChIKey: FTKZDEYDTKIFBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({5-[(2-fluoro-5-methylphenyl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-methoxyacetamide
• IUPAC Traditional name: N-({5-[(2-fluoro-5-methylphenyl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-methoxyacetamide
• Synonyms: N-{[5-(2-fluoro-5-methylbenzyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-2-methoxyacetamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1
• Log P: 0.43
• LOG S: -2.19

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 12.739372
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.46721002
• LogD (pH = 7.4): 1.1048214
• Log P: 1.3835003
• Molar Refractivity: 109.9966 cm^3
• Polarizability: 37.3607 Å^3
• Polar Surface Area: 59.39 Å^2