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

• ChemBase ID: 739408
• Molecular Formular: C17H28N4O4S
• Molecular Mass: 384.49362
• Monoisotopic Mass: 384.1831264
• 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/C17H28N4O4S/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/h10,13,16,22H,2-9,11-12H2,1H3,(H,18,23)/t16-/m1/s1
• InChIKey: YDXRTPNHXOEVCR-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-cyclohexyl-2-hydroxy-N-({5-methanesulfonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)acetamide
• IUPAC Traditional name: (2R)-2-cyclohexyl-2-hydroxy-N-({5-methanesulfonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)acetamide
• Synonyms: (2R)-2-cyclohexyl-2-hydroxy-N-{[5-(methylsulfonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.623646
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.59207803
• LogD (pH = 7.4): -0.59205264
• Log P: -0.59204984
• Molar Refractivity: 108.7377 cm^3
• Polarizability: 38.682777 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: 0.49
• LOG S: -2.42
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 4