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

• ChemBase ID: 378614
• Molecular Formular: C14H24N4O4S
• Molecular Mass: 344.42976
• Monoisotopic Mass: 344.15182627
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNC(=O)CCOCC)CCC1)C
• Canonical SMILES: CCOCCC(=O)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C
• InChI: InChI=1S/C14H24N4O4S/c1-3-22-8-5-14(19)15-10-12-9-13-11-17(23(2,20)21)6-4-7-18(13)16-12/h9H,3-8,10-11H2,1-2H3,(H,15,19)
• InChIKey: ASUOIMSGHTXFHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): -1.6813704
• LogD (pH = 7.4): -1.6813427
• Log P: -1.6813422
• Molar Refractivity: 97.4466 cm^3
• Polarizability: 33.97974 Å^3
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.8418255
• H Acceptors: 5
• H Donor: 1

供应商提供(Chembridge)

• Log P: -1.18
• LOG S: -2.01
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 1