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

• ChemBase ID: 525677
• Molecular Formular: C17H22N4O3S
• Molecular Mass: 362.44658
• Monoisotopic Mass: 362.14126158
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNC(=O)Cc2ccccc2)CCC1)C
• Canonical SMILES: O=C(Cc1ccccc1)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C
• InChI: InChI=1S/C17H22N4O3S/c1-25(23,24)20-8-5-9-21-16(13-20)11-15(19-21)12-18-17(22)10-14-6-3-2-4-7-14/h2-4,6-7,11H,5,8-10,12-13H2,1H3,(H,18,22)
• InChIKey: YKRSCHOKBUWOSX-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-phenylacetamide
• IUPAC Traditional name: N-({5-methanesulfonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-phenylacetamide
• Synonyms: N-{[5-(methylsulfonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-2-phenylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.771648
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.2667297
• LogD (pH = 7.4): -0.26670206
• Log P: -0.26670155
• Molar Refractivity: 106.2671 cm^3
• Polarizability: 37.27942 Å^3
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.11
• LOG S: -3.06
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 4