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

• ChemBase ID: 641306
• Molecular Formular: C17H23N5O3S
• Molecular Mass: 377.46122
• Monoisotopic Mass: 377.15216062
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNC(=O)NCc2ccccc2)CCC1)C
• Canonical SMILES: O=C(NCc1ccccc1)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C
• InChI: InChI=1S/C17H23N5O3S/c1-26(24,25)21-8-5-9-22-16(13-21)10-15(20-22)12-19-17(23)18-11-14-6-3-2-4-7-14/h2-4,6-7,10H,5,8-9,11-13H2,1H3,(H2,18,19,23)
• InChIKey: PINXNQYCAIZBJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-3-({5-methanesulfonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)urea
• IUPAC Traditional name: 1-benzyl-3-({5-methanesulfonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)urea
• Synonyms: N-benzyl-N'-{[5-(methylsulfonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.286273
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.4864658
• LogD (pH = 7.4): -0.48643813
• Log P: -0.4864377
• Molar Refractivity: 109.7312 cm^3
• Polarizability: 38.430008 Å^3
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.07
• LOG S: -3.32
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 4