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

• ChemBase ID: 430532
• Molecular Formular: C13H19N3O4
• Molecular Mass: 281.30766
• Monoisotopic Mass: 281.1375561
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C2)C(=O)COC
• Canonical SMILES: COCC(=O)N1CCCn2c(C1)cc(n2)CCC(=O)O
• InChI: InChI=1S/C13H19N3O4/c1-20-9-12(17)15-5-2-6-16-11(8-15)7-10(14-16)3-4-13(18)19/h7H,2-6,8-9H2,1H3,(H,18,19)
• InChIKey: JYKZVHVXKVGHKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9414577
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.4092526
• LogD (pH = 7.4): -4.0336084
• Log P: -0.8400557
• Molar Refractivity: 82.4874 cm^3
• Polarizability: 27.341686 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.83
• LOG S: -1.85
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 5