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

• ChemBase ID: 471893
• Molecular Formular: C15H24N4O4S
• Molecular Mass: 356.44046
• Monoisotopic Mass: 356.15182627
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNC(=O)C2CCOCC2)CCC1)C
• Canonical SMILES: O=C(C1CCOCC1)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C
• InChI: InChI=1S/C15H24N4O4S/c1-24(21,22)18-5-2-6-19-14(11-18)9-13(17-19)10-16-15(20)12-3-7-23-8-4-12/h9,12H,2-8,10-11H2,1H3,(H,16,20)
• InChIKey: JXHMNFLMCGBCRX-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)oxane-4-carboxamide
• IUPAC Traditional name: N-({5-methanesulfonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)oxane-4-carboxamide
• Synonyms: N-{[5-(methylsulfonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}tetrahydro-2H-pyran-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.754002
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6800638
• LogD (pH = 7.4): -1.6800361
• Log P: -1.6800356
• Molar Refractivity: 100.2959 cm^3
• Polarizability: 35.096016 Å^3
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.56
• LOG S: -1.78
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 3