3-({5-acetyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-1-[2-(2-fluorophenyl)ethyl]urea

• ChemBase ID: 774138
• Molecular Formular: C19H24FN5O2
• Molecular Mass: 373.4245632
• Monoisotopic Mass: 373.19140325
• SMILES: c12n(nc(c1)CNC(=O)NCCc1c(F)cccc1)CCCN(C2)C(=O)C
• Canonical SMILES: O=C(NCc1nn2c(c1)CN(CCC2)C(=O)C)NCCc1ccccc1F
• InChI: InChI=1S/C19H24FN5O2/c1-14(26)24-9-4-10-25-17(13-24)11-16(23-25)12-22-19(27)21-8-7-15-5-2-3-6-18(15)20/h2-3,5-6,11H,4,7-10,12-13H2,1H3,(H2,21,22,27)
• InChIKey: LZPZMESNWBAMDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({5-acetyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-1-[2-(2-fluorophenyl)ethyl]urea
• IUPAC Traditional name: 3-({5-acetyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-1-[2-(2-fluorophenyl)ethyl]urea
• Synonyms: N-[(5-acetyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-N'-[2-(2-fluorophenyl)ethyl]urea

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 2
• Log P: 0.44
• LOG S: -2.3
• Polar Surface Area: 79.26 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 14.037132
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.44985828
• LogD (pH = 7.4): 0.44988617
• Log P: 0.44988662
• Molar Refractivity: 111.1016 cm^3
• Polarizability: 37.677773 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 5