3-[5-(3-methyl-1,2-oxazole-5-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid

• ChemBase ID: 735094
• Molecular Formular: C15H18N4O4
• Molecular Mass: 318.32782
• Monoisotopic Mass: 318.13280508
• SMILES: c1(C(=O)N2Cc3n(nc(c3)CCC(=O)O)CCC2)onc(c1)C
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)C(=O)c1onc(c1)C
• InChI: InChI=1S/C15H18N4O4/c1-10-7-13(23-17-10)15(22)18-5-2-6-19-12(9-18)8-11(16-19)3-4-14(20)21/h7-8H,2-6,9H2,1H3,(H,20,21)
• InChIKey: MCGHTWZDHRTUOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(3-methyl-1,2-oxazole-5-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
• IUPAC Traditional name: 3-[5-(3-methyl-1,2-oxazole-5-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
• Synonyms: 3-{5-[(3-methyl-5-isoxazolyl)carbonyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7359955
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.1653287
• LogD (pH = 7.4): -3.6887941
• Log P: -0.39584306
• Molar Refractivity: 92.6155 cm^3
• Polarizability: 30.143892 Å^3
• Polar Surface Area: 101.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.9
• LOG S: -1.21
• Polar Surface Area: 101.46 Å^2
• Rotatable Bonds: 4