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

• ChemBase ID: 366420
• Molecular Formular: C15H28N4O2S
• Molecular Mass: 328.47342
• Monoisotopic Mass: 328.19329716
• SMILES: c12n(nc(c1)CNS(=O)(=O)CCCC)CCCN(C2)CCC
• Canonical SMILES: CCCCS(=O)(=O)NCc1nn2c(c1)CN(CCC2)CCC
• InChI: InChI=1S/C15H28N4O2S/c1-3-5-10-22(20,21)16-12-14-11-15-13-18(7-4-2)8-6-9-19(15)17-14/h11,16H,3-10,12-13H2,1-2H3
• InChIKey: KOADMGMFJLESFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({5-propyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)butane-1-sulfonamide
• IUPAC Traditional name: N-({5-propyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)butane-1-sulfonamide
• Synonyms: N-[(5-propyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]butane-1-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.941853
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9037107
• LogD (pH = 7.4): -0.16714983
• Log P: 0.84666735
• Molar Refractivity: 100.544 cm^3
• Polarizability: 35.269253 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.39
• LOG S: -1.77
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 7