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

• ChemBase ID: 619802
• Molecular Formular: C14H17N5O4
• Molecular Mass: 319.31588
• Monoisotopic Mass: 319.12805405
• SMILES: c1(C(=O)N2Cc3n(nc(c3)CCC(=O)O)CCC2)nonc1C
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)C(=O)c1nonc1C
• InChI: InChI=1S/C14H17N5O4/c1-9-13(17-23-16-9)14(22)18-5-2-6-19-11(8-18)7-10(15-19)3-4-12(20)21/h7H,2-6,8H2,1H3,(H,20,21)
• InChIKey: CDJDCIBEQGGQPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6977894
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.5124853
• LogD (pH = 7.4): -4.014441
• Log P: -0.70569396
• Molar Refractivity: 91.2946 cm^3
• Polarizability: 29.342112 Å^3
• Polar Surface Area: 114.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.39
• LOG S: -2.51
• Polar Surface Area: 114.35 Å^2
• Rotatable Bonds: 4