N-phenyl-5-(pyrazin-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase ID: 708840
• Molecular Formular: C18H18N6O
• Molecular Mass: 334.37512
• Monoisotopic Mass: 334.15420923
• SMILES: c1(nn2c(c1)CN(c1nccnc1)CCC2)C(=O)Nc1ccccc1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CCC2)c1cnccn1)Nc1ccccc1
• InChI: InChI=1S/C18H18N6O/c25-18(21-14-5-2-1-3-6-14)16-11-15-13-23(9-4-10-24(15)22-16)17-12-19-7-8-20-17/h1-3,5-8,11-12H,4,9-10,13H2,(H,21,25)
• InChIKey: IWEHDEYLCGESEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-phenyl-5-(pyrazin-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC Traditional name: N-phenyl-5-(pyrazin-2-yl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• Synonyms: N-phenyl-5-pyrazin-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.553135
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.678806
• LogD (pH = 7.4): 1.6789024
• Log P: 1.6789066
• Molar Refractivity: 107.9377 cm^3
• Polarizability: 35.25971 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.75
• LOG S: -3.13
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 3