N-({5-methanesulfonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2,3-dihydro-1H-indene-1-carboxamide

• ChemBase ID: 477480
• Molecular Formular: C19H24N4O3S
• Molecular Mass: 388.48386
• Monoisotopic Mass: 388.15691165
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNC(=O)C2c3c(CC2)cccc3)CCC1)C
• Canonical SMILES: O=C(C1CCc2c1cccc2)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C
• InChI: InChI=1S/C19H24N4O3S/c1-27(25,26)22-9-4-10-23-16(13-22)11-15(21-23)12-20-19(24)18-8-7-14-5-2-3-6-17(14)18/h2-3,5-6,11,18H,4,7-10,12-13H2,1H3,(H,20,24)
• InChIKey: ILYAOOJDSNZZMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({5-methanesulfonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2,3-dihydro-1H-indene-1-carboxamide
• IUPAC Traditional name: N-({5-methanesulfonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2,3-dihydro-1H-indene-1-carboxamide
• Synonyms: N-{[5-(methylsulfonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}indane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.6314125
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.32595205
• LogD (pH = 7.4): 0.32597965
• Log P: 0.32598022
• Molar Refractivity: 114.0806 cm^3
• Polarizability: 40.2267 Å^3
• Polar Surface Area: 84.3 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: 0.52
• LOG S: -2.48
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 3