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

• ChemBase ID: 819606
• Molecular Formular: C18H21N5O2S
• Molecular Mass: 371.45664
• Monoisotopic Mass: 371.14159594
• SMILES: c12n(nc(c1)CNS(=O)(=O)C)CCCN(c1nc3c(cc1)cccc3)C2
• Canonical SMILES: CS(=O)(=O)NCc1nn2c(c1)CN(CCC2)c1ccc2c(n1)cccc2
• InChI: InChI=1S/C18H21N5O2S/c1-26(24,25)19-12-15-11-16-13-22(9-4-10-23(16)21-15)18-8-7-14-5-2-3-6-17(14)20-18/h2-3,5-8,11,19H,4,9-10,12-13H2,1H3
• InChIKey: FPJPDSBMCNLDQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.192594
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9015193
• LogD (pH = 7.4): 1.3058568
• Log P: 1.3152966
• Molar Refractivity: 112.0073 cm^3
• Polarizability: 40.019398 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: -0.39
• LOG S: -2.88
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 3