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

• ChemBase ID: 574458
• Molecular Formular: C14H19N3O4
• Molecular Mass: 293.31836
• Monoisotopic Mass: 293.1375561
• SMILES: c1(nn2c(c1)CN(C(=O)C1OCCCC1)CCC2)C(=O)O
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)C(=O)O)C1CCCCO1
• InChI: InChI=1S/C14H19N3O4/c18-13(12-4-1-2-7-21-12)16-5-3-6-17-10(9-16)8-11(15-17)14(19)20/h8,12H,1-7,9H2,(H,19,20)
• InChIKey: INZMKADVWWAREG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1651704
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.0011756
• LogD (pH = 7.4): -3.1420262
• Log P: 0.30946702
• Molar Refractivity: 85.7741 cm^3
• Polarizability: 28.446829 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.15
• LOG S: -2.78
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 2