N-cyclopropyl-5-[(E)-2-phenylethenesulfonyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase ID: 816806
• Molecular Formular: C19H22N4O3S
• Molecular Mass: 386.46798
• Monoisotopic Mass: 386.14126158
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)C(=O)NC2CC2)CCC1)/C=C/c1ccccc1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CCC2)S(=O)(=O)/C=C/c1ccccc1)NC1CC1
• InChI: InChI=1S/C19H22N4O3S/c24-19(20-16-7-8-16)18-13-17-14-22(10-4-11-23(17)21-18)27(25,26)12-9-15-5-2-1-3-6-15/h1-3,5-6,9,12-13,16H,4,7-8,10-11,14H2,(H,20,24)/b12-9+
• InChIKey: GQIMJKQSIPJNHE-FMIVXFBMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-5-[(E)-2-phenylethenesulfonyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC Traditional name: N-cyclopropyl-5-[(E)-2-phenylethenesulfonyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• Synonyms: N-cyclopropyl-5-{[(E)-2-phenylvinyl]sulfonyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.165915
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1340888
• LogD (pH = 7.4): 1.1340897
• Log P: 1.1340898
• Molar Refractivity: 114.89 cm^3
• Polarizability: 39.85575 Å^3
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.22
• LOG S: -3.06
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 4