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

• ChemBase ID: 831021
• Molecular Formular: C20H28N4OS
• Molecular Mass: 372.52752
• Monoisotopic Mass: 372.19838254
• SMILES: n12nc(cc1CNCCC2)CCC(=O)NCCSCc1c(C)cccc1
• Canonical SMILES: O=C(CCc1nn2c(c1)CNCCC2)NCCSCc1ccccc1C
• InChI: InChI=1S/C20H28N4OS/c1-16-5-2-3-6-17(16)15-26-12-10-22-20(25)8-7-18-13-19-14-21-9-4-11-24(19)23-18/h2-3,5-6,13,21H,4,7-12,14-15H2,1H3,(H,22,25)
• InChIKey: WYHJHPYHGRNQMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{[(2-methylphenyl)methyl]sulfanyl}ethyl)-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• IUPAC Traditional name: N-(2-{[(2-methylphenyl)methyl]sulfanyl}ethyl)-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• Synonyms: N-{2-[(2-methylbenzyl)thio]ethyl}-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.779862
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.8284934
• LogD (pH = 7.4): 0.79293257
• Log P: 2.0673428
• Molar Refractivity: 120.0159 cm^3
• Polarizability: 41.894066 Å^3
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.17
• LOG S: -2.92
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 8