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

• ChemBase ID: 669436
• Molecular Formular: C17H23N5O3S
• Molecular Mass: 377.46122
• Monoisotopic Mass: 377.15216062
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNC(=O)[C@@H](c2ccccc2)N)CCC1)C
• Canonical SMILES: O=C([C@@H](c1ccccc1)N)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C
• InChI: InChI=1S/C17H23N5O3S/c1-26(24,25)21-8-5-9-22-15(12-21)10-14(20-22)11-19-17(23)16(18)13-6-3-2-4-7-13/h2-4,6-7,10,16H,5,8-9,11-12,18H2,1H3,(H,19,23)/t16-/m1/s1
• InChIKey: PXXICLOAEQNJGO-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-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-amino-N-({5-methanesulfonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-phenylacetamide
• Synonyms: (2R)-2-amino-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: 13.092168
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.2653453
• LogD (pH = 7.4): -1.5904961
• Log P: -1.0887418
• Molar Refractivity: 109.2628 cm^3
• Polarizability: 38.8063 Å^3
• Polar Surface Area: 110.32 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: -0.63
• LOG S: -2.72
• Polar Surface Area: 110.32 Å^2
• Rotatable Bonds: 4