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

• ChemBase ID: 403354
• Molecular Formular: C18H20ClN3O4
• Molecular Mass: 377.8221
• Monoisotopic Mass: 377.11423382
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C(=O)Cc1cc(c(cc1)O)Cl)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)C(=O)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C18H20ClN3O4/c19-15-8-12(2-4-16(15)23)9-17(24)21-6-1-7-22-14(11-21)10-13(20-22)3-5-18(25)26/h2,4,8,10,23H,1,3,5-7,9,11H2,(H,25,26)
• InChIKey: MQMSOMNFWPLODD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9414158
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.1018981
• LogD (pH = 7.4): -1.8353626
• Log P: 1.468885
• Molar Refractivity: 107.5416 cm^3
• Polarizability: 36.877106 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: 0.82
• LOG S: -2.08
• Polar Surface Area: 95.66 Å^2
• Rotatable Bonds: 5