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

• ChemBase ID: 325118
• Molecular Formular: C14H18FN5O2S
• Molecular Mass: 339.3884232
• Monoisotopic Mass: 339.11652406
• SMILES: c12n(nc(c1)CNS(=O)(=O)C)CCCN(C2)c1c(F)cncc1
• Canonical SMILES: Fc1cnccc1N1CCCn2c(C1)cc(n2)CNS(=O)(=O)C
• InChI: InChI=1S/C14H18FN5O2S/c1-23(21,22)17-8-11-7-12-10-19(5-2-6-20(12)18-11)14-3-4-16-9-13(14)15/h3-4,7,9,17H,2,5-6,8,10H2,1H3
• InChIKey: AIPUBUGURVZDJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.192705
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1695043
• LogD (pH = 7.4): -0.5437816
• Log P: -0.511786
• Molar Refractivity: 95.832 cm^3
• Polarizability: 32.305386 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.31
• LOG S: -2.72
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 3