N5-tert-butyl-N2-phenyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxamide

• ChemBase ID: 562692
• Molecular Formular: C19H25N5O2
• Molecular Mass: 355.4341
• Monoisotopic Mass: 355.20082507
• SMILES: c1(nn2c(c1)CN(C(=O)NC(C)(C)C)CCC2)C(=O)Nc1ccccc1
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)C(=O)Nc1ccccc1)NC(C)(C)C
• InChI: InChI=1S/C19H25N5O2/c1-19(2,3)21-18(26)23-10-7-11-24-15(13-23)12-16(22-24)17(25)20-14-8-5-4-6-9-14/h4-6,8-9,12H,7,10-11,13H2,1-3H3,(H,20,25)(H,21,26)
• InChIKey: DUOZBCSBQYPJRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N5-tert-butyl-N2-phenyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxamide
• IUPAC Traditional name: N5-tert-butyl-N2-phenyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxamide
• Synonyms: N~5~-(tert-butyl)-N~2~-phenyl-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-2,5(6H)-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.548848
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7996576
• LogD (pH = 7.4): 1.7996553
• Log P: 1.7996582
• Molar Refractivity: 113.0897 cm^3
• Polarizability: 37.95329 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.74
• LOG S: -3.27
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 3