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

• ChemBase ID: 446757
• Molecular Formular: C18H22N4O3
• Molecular Mass: 342.39228
• Monoisotopic Mass: 342.16919058
• SMILES: c1(nn2c(c1)CN(C(=O)C)CCC2)C(=O)NCC(c1ccccc1)O
• Canonical SMILES: CC(=O)N1CCCn2c(C1)cc(n2)C(=O)NCC(c1ccccc1)O
• InChI: InChI=1S/C18H22N4O3/c1-13(23)21-8-5-9-22-15(12-21)10-16(20-22)18(25)19-11-17(24)14-6-3-2-4-7-14/h2-4,6-7,10,17,24H,5,8-9,11-12H2,1H3,(H,19,25)
• InChIKey: WMUCYFZEOMXLLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.7597065
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.067863256
• LogD (pH = 7.4): -0.06786243
• Log P: -0.06786224
• Molar Refractivity: 104.7274 cm^3
• Polarizability: 35.42748 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: -0.74
• LOG S: -2.38
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 4