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

• ChemBase ID: 348122
• Molecular Formular: C14H17ClFN5O2S
• Molecular Mass: 373.8334832
• Monoisotopic Mass: 373.07755171
• SMILES: c12n(nc(c1)CNS(=O)(=O)C)CCCN(c1ncc(cc1F)Cl)C2
• Canonical SMILES: Clc1cnc(c(c1)F)N1CCCn2c(C1)cc(n2)CNS(=O)(=O)C
• InChI: InChI=1S/C14H17ClFN5O2S/c1-24(22,23)18-8-11-6-12-9-20(3-2-4-21(12)19-11)14-13(16)5-10(15)7-17-14/h5-7,18H,2-4,8-9H2,1H3
• InChIKey: FLVDBFTXBPODNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 10.192577
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.68654174
• LogD (pH = 7.4): 0.68609434
• Log P: 0.6867162
• Molar Refractivity: 100.9503 cm^3
• Polarizability: 34.26584 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 3

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.29
• LOG S: -3.48
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 3