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

• ChemBase ID: 647742
• Molecular Formular: C14H24N4O3S
• Molecular Mass: 328.43036
• Monoisotopic Mass: 328.15691165
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNC2CCOCC2)CCC1)C
• Canonical SMILES: CS(=O)(=O)N1CCCn2c(C1)cc(n2)CNC1CCOCC1
• InChI: InChI=1S/C14H24N4O3S/c1-22(19,20)17-5-2-6-18-14(11-17)9-13(16-18)10-15-12-3-7-21-8-4-12/h9,12,15H,2-8,10-11H2,1H3
• InChIKey: UFAYFUPYXXHEPY-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)oxan-4-amine
• IUPAC Traditional name: N-({5-methanesulfonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)oxan-4-amine
• Synonyms: N-{[5-(methylsulfonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}tetrahydro-2H-pyran-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.289351
• LogD (pH = 7.4): -2.5992482
• Log P: -1.5261215
• Molar Refractivity: 95.3515 cm^3
• Polarizability: 33.513912 Å^3
• Polar Surface Area: 76.46 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: -0.79
• LOG S: -1.22
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 3