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

• ChemBase ID: 630541
• Molecular Formular: C19H25N3O3
• Molecular Mass: 343.4201
• Monoisotopic Mass: 343.18959168
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C2)Cc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1CN1CCCn2c(C1)cc(n2)CCC(=O)O
• InChI: InChI=1S/C19H25N3O3/c1-2-25-18-7-4-3-6-15(18)13-21-10-5-11-22-17(14-21)12-16(20-22)8-9-19(23)24/h3-4,6-7,12H,2,5,8-11,13-14H2,1H3,(H,23,24)
• InChIKey: OOCGAEXPKIRLNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8481288
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.61962676
• LogD (pH = 7.4): -0.9436523
• Log P: -0.63018835
• Molar Refractivity: 107.5872 cm^3
• Polarizability: 37.047012 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.61
• LOG S: -5.15
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 7