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

• ChemBase ID: 510359
• Molecular Formular: C14H24N4O4S
• Molecular Mass: 344.42976
• Monoisotopic Mass: 344.15182627
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNC(=O)C(OC)CC)CCC1)C
• Canonical SMILES: CCC(C(=O)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C)OC
• InChI: InChI=1S/C14H24N4O4S/c1-4-13(22-2)14(19)15-9-11-8-12-10-17(23(3,20)21)6-5-7-18(12)16-11/h8,13H,4-7,9-10H2,1-3H3,(H,15,19)
• InChIKey: FFWFNJKTFSXCGA-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-methoxybutanamide
• IUPAC Traditional name: N-({5-methanesulfonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-methoxybutanamide
• Synonyms: 2-methoxy-N-{[5-(methylsulfonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.819444
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1839044
• LogD (pH = 7.4): -1.1838781
• Log P: -1.1838763
• Molar Refractivity: 97.0165 cm^3
• Polarizability: 33.97974 Å^3
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.99
• LOG S: -2.18
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 5