2-(4-fluorophenoxy)-N-({5-propyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)acetamide

• ChemBase ID: 426580
• Molecular Formular: C19H25FN4O2
• Molecular Mass: 360.4258032
• Monoisotopic Mass: 360.19615428
• SMILES: c12n(nc(c1)CNC(=O)COc1ccc(F)cc1)CCCN(C2)CCC
• Canonical SMILES: CCCN1CCCn2c(C1)cc(n2)CNC(=O)COc1ccc(cc1)F
• InChI: InChI=1S/C19H25FN4O2/c1-2-8-23-9-3-10-24-17(13-23)11-16(22-24)12-21-19(25)14-26-18-6-4-15(20)5-7-18/h4-7,11H,2-3,8-10,12-14H2,1H3,(H,21,25)
• InChIKey: MMZFXDOLQWNWCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.563578
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2161515
• LogD (pH = 7.4): 0.5214111
• Log P: 1.7159613
• Molar Refractivity: 109.1241 cm^3
• Polarizability: 37.423664 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.97
• LOG S: -3.51
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 7