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

• ChemBase ID: 677464
• Molecular Formular: C20H27FN4O
• Molecular Mass: 358.4529832
• Monoisotopic Mass: 358.21688972
• SMILES: c12n(nc(c1)CNC(=O)CCc1c(F)cccc1)CCCN(C2)CCC
• Canonical SMILES: CCCN1CCCn2c(C1)cc(n2)CNC(=O)CCc1ccccc1F
• InChI: InChI=1S/C20H27FN4O/c1-2-10-24-11-5-12-25-18(15-24)13-17(23-25)14-22-20(26)9-8-16-6-3-4-7-19(16)21/h3-4,6-7,13H,2,5,8-12,14-15H2,1H3,(H,22,26)
• InChIKey: JUJVUEDGMXXJKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.875893
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.45414934
• LogD (pH = 7.4): 1.2834169
• Log P: 2.4779663
• Molar Refractivity: 112.4849 cm^3
• Polarizability: 38.56262 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.89
• LOG S: -3.43
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7