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

• ChemBase ID: 537418
• Molecular Formular: C17H22N4O4S
• Molecular Mass: 378.44598
• Monoisotopic Mass: 378.1361762
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNC(=O)c2cc(OC)ccc2)CCC1)C
• Canonical SMILES: COc1cccc(c1)C(=O)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C
• InChI: InChI=1S/C17H22N4O4S/c1-25-16-6-3-5-13(9-16)17(22)18-11-14-10-15-12-20(26(2,23)24)7-4-8-21(15)19-14/h3,5-6,9-10H,4,7-8,11-12H2,1-2H3,(H,18,22)
• InChIKey: SJWJOTAKKPADCN-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-methoxybenzamide
• IUPAC Traditional name: N-({5-methanesulfonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3-methoxybenzamide
• Synonyms: 3-methoxy-N-{[5-(methylsulfonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.400944
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.4045664
• LogD (pH = 7.4): -0.40453857
• Log P: -0.40453818
• Molar Refractivity: 108.6789 cm^3
• Polarizability: 37.781063 Å^3
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.12
• LOG S: -3.37
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 4