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

• ChemBase ID: 489148
• Molecular Formular: C18H22N4O3
• Molecular Mass: 342.39228
• Monoisotopic Mass: 342.16919058
• SMILES: c1(nn2c(c1)CN(C(=O)C)CCC2)C(=O)NC(c1ccccc1)CO
• Canonical SMILES: OCC(c1ccccc1)NC(=O)c1nn2c(c1)CN(CCC2)C(=O)C
• InChI: InChI=1S/C18H22N4O3/c1-13(24)21-8-5-9-22-15(11-21)10-16(20-22)18(25)19-17(12-23)14-6-3-2-4-7-14/h2-4,6-7,10,17,23H,5,8-9,11-12H2,1H3,(H,19,25)
• InChIKey: FSUHMMFFHHREJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.05594
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.06786323
• LogD (pH = 7.4): -0.06786234
• Log P: -0.06786224
• Molar Refractivity: 104.7274 cm^3
• Polarizability: 35.428974 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: -0.34
• LOG S: -2.72
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 4