5-[(2-cyanophenyl)methyl]-N-phenyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase ID: 837242
• Molecular Formular: C21H19N5O
• Molecular Mass: 357.40846
• Monoisotopic Mass: 357.15896025
• SMILES: c1(nn2c(c1)CN(Cc1c(C#N)cccc1)CC2)C(=O)Nc1ccccc1
• Canonical SMILES: N#Cc1ccccc1CN1CCn2c(C1)cc(n2)C(=O)Nc1ccccc1
• InChI: InChI=1S/C21H19N5O/c22-13-16-6-4-5-7-17(16)14-25-10-11-26-19(15-25)12-20(24-26)21(27)23-18-8-2-1-3-9-18/h1-9,12H,10-11,14-15H2,(H,23,27)
• InChIKey: NERQGGYORWQEEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2-cyanophenyl)methyl]-N-phenyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC Traditional name: 5-[(2-cyanophenyl)methyl]-N-phenyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• Synonyms: 5-(2-cyanobenzyl)-N-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.550901
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0956805
• LogD (pH = 7.4): 3.1485627
• Log P: 3.1492832
• Molar Refractivity: 116.9083 cm^3
• Polarizability: 39.259106 Å^3
• Polar Surface Area: 73.95 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: 2.66
• LOG S: -4.34
• Polar Surface Area: 73.95 Å^2
• Rotatable Bonds: 4