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

• ChemBase ID: 314506
• Molecular Formular: C22H22N4O3
• Molecular Mass: 390.43508
• Monoisotopic Mass: 390.16919058
• SMILES: c1(nn2c(c1)CN(C(=O)[C@@H](c1ccccc1)O)CCC2)C(=O)Nc1ccccc1
• Canonical SMILES: O[C@@H](C(=O)N1CCCn2c(C1)cc(n2)C(=O)Nc1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H22N4O3/c27-20(16-8-3-1-4-9-16)22(29)25-12-7-13-26-18(15-25)14-19(24-26)21(28)23-17-10-5-2-6-11-17/h1-6,8-11,14,20,27H,7,12-13,15H2,(H,23,28)/t20-/m1/s1
• InChIKey: AMHRMWFYVWPMIG-HXUWFJFHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.197198
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9747488
• LogD (pH = 7.4): 1.9747427
• Log P: 1.9747494
• Molar Refractivity: 121.7708 cm^3
• Polarizability: 41.496662 Å^3
• Polar Surface Area: 87.46 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: 2.73
• LOG S: -4.38
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 4