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

• ChemBase ID: 704705
• Molecular Formular: C22H24N4O2
• Molecular Mass: 376.45156
• Monoisotopic Mass: 376.18992603
• SMILES: c1(nn2c(c1)CN(Cc1c(ccc(c1)C)O)CCC2)C(=O)Nc1ccccc1
• Canonical SMILES: Cc1ccc(c(c1)CN1CCCn2c(C1)cc(n2)C(=O)Nc1ccccc1)O
• InChI: InChI=1S/C22H24N4O2/c1-16-8-9-21(27)17(12-16)14-25-10-5-11-26-19(15-25)13-20(24-26)22(28)23-18-6-3-2-4-7-18/h2-4,6-9,12-13,27H,5,10-11,14-15H2,1H3,(H,23,28)
• InChIKey: NUFHJTTZPVNUIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.115734
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4263463
• LogD (pH = 7.4): 3.1010444
• Log P: 3.3530219
• Molar Refractivity: 123.0742 cm^3
• Polarizability: 41.63816 Å^3
• Polar Surface Area: 70.39 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: 2.91
• LOG S: -3.85
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 4