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

• ChemBase ID: 847734
• Molecular Formular: C15H22N6O3S
• Molecular Mass: 366.43858
• Monoisotopic Mass: 366.14740959
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNC(=O)Cn2nccc2C)CCC1)C
• Canonical SMILES: O=C(Cn1nccc1C)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C
• InChI: InChI=1S/C15H22N6O3S/c1-12-4-5-17-21(12)11-15(22)16-9-13-8-14-10-19(25(2,23)24)6-3-7-20(14)18-13/h4-5,8H,3,6-7,9-11H2,1-2H3,(H,16,22)
• InChIKey: JHZDLKXVNSFUKR-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-(5-methyl-1H-pyrazol-1-yl)acetamide
• IUPAC Traditional name: N-({5-methanesulfonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-(5-methylpyrazol-1-yl)acetamide
• Synonyms: 2-(5-methyl-1H-pyrazol-1-yl)-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: 12.929656
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7993962
• LogD (pH = 7.4): -1.7990507
• Log P: -1.7990451
• Molar Refractivity: 115.0972 cm^3
• Polarizability: 35.928127 Å^3
• Polar Surface Area: 102.12 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: -1.08
• LOG S: -2.26
• Polar Surface Area: 102.12 Å^2
• Rotatable Bonds: 4