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

• ChemBase ID: 760465
• Molecular Formular: C20H25N3O4
• Molecular Mass: 371.4302
• Monoisotopic Mass: 371.1845063
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C2)C(=O)COc1cc(c(cc1)C)C
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)C(=O)COc1ccc(c(c1)C)C
• InChI: InChI=1S/C20H25N3O4/c1-14-4-6-18(10-15(14)2)27-13-19(24)22-8-3-9-23-17(12-22)11-16(21-23)5-7-20(25)26/h4,6,10-11H,3,5,7-9,12-13H2,1-2H3,(H,25,26)
• InChIKey: LJHMGQCFRRYTTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[2-(3,4-dimethylphenoxy)acetyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• IUPAC Traditional name: 3-{5-[2-(3,4-dimethylphenoxy)acetyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• Synonyms: 3-{5-[(3,4-dimethylphenoxy)acetyl]-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): 0.30861524
• LogD (pH = 7.4): -1.3157407
• Log P: 1.8778121
• Molar Refractivity: 112.0785 cm^3
• Polarizability: 38.52928 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.57
• LOG S: -3.25
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 6