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

• ChemBase ID: 586709
• Molecular Formular: C18H23N3O4
• Molecular Mass: 345.39292
• Monoisotopic Mass: 345.16885623
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C2)Cc1cc(c(cc1)OC)O
• Canonical SMILES: COc1ccc(cc1O)CN1CCCn2c(C1)cc(n2)CCC(=O)O
• InChI: InChI=1S/C18H23N3O4/c1-25-17-5-3-13(9-16(17)22)11-20-7-2-8-21-15(12-20)10-14(19-21)4-6-18(23)24/h3,5,9-10,22H,2,4,6-8,11-12H2,1H3,(H,23,24)
• InChIKey: PSYYGYPXAUAKGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8947182
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.1737005
• LogD (pH = 7.4): -1.6922516
• Log P: -1.1810952
• Molar Refractivity: 104.8195 cm^3
• Polarizability: 35.836803 Å^3
• Polar Surface Area: 87.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.13
• LOG S: -3.9
• Polar Surface Area: 87.82 Å^2
• Rotatable Bonds: 6