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

• ChemBase ID: 830786
• Molecular Formular: C18H26N4O2S
• Molecular Mass: 362.48964
• Monoisotopic Mass: 362.17764709
• SMILES: c12n(nc(c1)CNS(=O)(=O)Cc1ccccc1)CCCN(C2)CCC
• Canonical SMILES: CCCN1CCCn2c(C1)cc(n2)CNS(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C18H26N4O2S/c1-2-9-21-10-6-11-22-18(14-21)12-17(20-22)13-19-25(23,24)15-16-7-4-3-5-8-16/h3-5,7-8,12,19H,2,6,9-11,13-15H2,1H3
• InChIKey: AUGZGKXIZZSKEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.6727705
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5024743
• LogD (pH = 7.4): 0.23310633
• Log P: 1.2105825
• Molar Refractivity: 111.283 cm^3
• Polarizability: 39.32394 Å^3
• Polar Surface Area: 67.23 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: 1.61
• LOG S: -2.21
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6