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

• ChemBase ID: 505458
• Molecular Formular: C17H22N4O4S
• Molecular Mass: 378.44598
• Monoisotopic Mass: 378.1361762
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNC(=O)[C@@H](c2ccccc2)O)CCC1)C
• Canonical SMILES: O=C([C@@H](c1ccccc1)O)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C
• InChI: InChI=1S/C17H22N4O4S/c1-26(24,25)20-8-5-9-21-15(12-20)10-14(19-21)11-18-17(23)16(22)13-6-3-2-4-7-13/h2-4,6-7,10,16,22H,5,8-9,11-12H2,1H3,(H,18,23)/t16-/m1/s1
• InChIKey: PPEXMNJAQYHDQD-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-hydroxy-N-({5-methanesulfonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-phenylacetamide
• IUPAC Traditional name: (2R)-2-hydroxy-N-({5-methanesulfonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-phenylacetamide
• Synonyms: (2R)-2-hydroxy-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: 12.244403
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.98188823
• LogD (pH = 7.4): -0.9818663
• Log P: -0.98186
• Molar Refractivity: 107.6053 cm^3
• Polarizability: 37.930347 Å^3
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.12
• LOG S: -3.17
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 4