2,6-difluoro-3-methoxy-N-({5-propyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)benzamide

• ChemBase ID: 481194
• Molecular Formular: C19H24F2N4O2
• Molecular Mass: 378.4162664
• Monoisotopic Mass: 378.18673247
• SMILES: c12n(nc(c1)CNC(=O)c1c(c(ccc1F)OC)F)CCCN(C2)CCC
• Canonical SMILES: CCCN1CCCn2c(C1)cc(n2)CNC(=O)c1c(F)ccc(c1F)OC
• InChI: InChI=1S/C19H24F2N4O2/c1-3-7-24-8-4-9-25-14(12-24)10-13(23-25)11-22-19(26)17-15(20)5-6-16(27-2)18(17)21/h5-6,10H,3-4,7-9,11-12H2,1-2H3,(H,22,26)
• InChIKey: AJJQPBCELBPXKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.238288
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.89381963
• LogD (pH = 7.4): 0.8437025
• Log P: 2.0382628
• Molar Refractivity: 110.5121 cm^3
• Polarizability: 36.94715 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.88
• LOG S: -2.71
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6