5-[2-(methylamino)benzoyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid

• ChemBase ID: 321529
• Molecular Formular: C16H18N4O3
• Molecular Mass: 314.33912
• Monoisotopic Mass: 314.13789046
• SMILES: c1(nn2c(c1)CN(C(=O)c1c(NC)cccc1)CCC2)C(=O)O
• Canonical SMILES: CNc1ccccc1C(=O)N1CCCn2c(C1)cc(n2)C(=O)O
• InChI: InChI=1S/C16H18N4O3/c1-17-13-6-3-2-5-12(13)15(21)19-7-4-8-20-11(10-19)9-14(18-20)16(22)23/h2-3,5-6,9,17H,4,7-8,10H2,1H3,(H,22,23)
• InChIKey: UHOFPTWHNQZSQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(methylamino)benzoyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
• IUPAC Traditional name: 5-[2-(methylamino)benzoyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
• Synonyms: 5-[2-(methylamino)benzoyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3016143
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.9106993
• LogD (pH = 7.4): -2.052852
• Log P: 0.98703116
• Molar Refractivity: 98.2977 cm^3
• Polarizability: 31.572302 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.3
• LOG S: -2.6
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 3