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

• ChemBase ID: 718253
• Molecular Formular: C18H24N4O3S
• Molecular Mass: 376.47316
• Monoisotopic Mass: 376.15691165
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNC(=O)CCc2ccccc2)CCC1)C
• Canonical SMILES: O=C(CCc1ccccc1)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C
• InChI: InChI=1S/C18H24N4O3S/c1-26(24,25)21-10-5-11-22-17(14-21)12-16(20-22)13-19-18(23)9-8-15-6-3-2-4-7-15/h2-4,6-7,12H,5,8-11,13-14H2,1H3,(H,19,23)
• InChIKey: BWDOHESONFSGNG-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)-3-phenylpropanamide
• IUPAC Traditional name: N-({5-methanesulfonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3-phenylpropanamide
• Synonyms: N-{[5-(methylsulfonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-3-phenylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.080031
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.17783895
• LogD (pH = 7.4): 0.17786676
• Log P: 0.17786713
• Molar Refractivity: 110.8681 cm^3
• Polarizability: 39.11543 Å^3
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.4
• LOG S: -2.29
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 5