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

• ChemBase ID: 769204
• Molecular Formular: C14H24N4O3S2
• Molecular Mass: 360.49536
• Monoisotopic Mass: 360.12898265
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNC(=O)CSCCC)CCC1)C
• Canonical SMILES: CCCSCC(=O)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C
• InChI: InChI=1S/C14H24N4O3S2/c1-3-7-22-11-14(19)15-9-12-8-13-10-17(23(2,20)21)5-4-6-18(13)16-12/h8H,3-7,9-11H2,1-2H3,(H,15,19)
• InChIKey: JZHYHGLWJXJGPB-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-(propylsulfanyl)acetamide
• IUPAC Traditional name: N-({5-methanesulfonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-(propylsulfanyl)acetamide
• Synonyms: N-{[5-(methylsulfonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-2-(propylthio)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.536649
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7119425
• LogD (pH = 7.4): -0.71191496
• Log P: -0.71191436
• Molar Refractivity: 103.3472 cm^3
• Polarizability: 36.312756 Å^3
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.07
• LOG S: -3.2
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 6