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

• ChemBase ID: 692613
• Molecular Formular: C18H21N3O4
• Molecular Mass: 343.37704
• Monoisotopic Mass: 343.15320617
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C(=O)Cc1cc(O)ccc1)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)C(=O)Cc1cccc(c1)O
• InChI: InChI=1S/C18H21N3O4/c22-16-4-1-3-13(9-16)10-17(23)20-7-2-8-21-15(12-20)11-14(19-21)5-6-18(24)25/h1,3-4,9,11,22H,2,5-8,10,12H2,(H,24,25)
• InChIKey: OOCIQAHXMNGWRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9414585
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.7044048
• LogD (pH = 7.4): -2.3326488
• Log P: 0.8648403
• Molar Refractivity: 102.7368 cm^3
• Polarizability: 34.939133 Å^3
• Polar Surface Area: 95.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.27
• LOG S: -2.66
• Polar Surface Area: 95.66 Å^2
• Rotatable Bonds: 5