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

• ChemBase ID: 540736
• Molecular Formular: C19H23N3O4
• Molecular Mass: 357.40362
• Monoisotopic Mass: 357.16885623
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C(=O)c1cc(OCC)ccc1)C2
• Canonical SMILES: CCOc1cccc(c1)C(=O)N1CCCn2c(C1)cc(n2)CCC(=O)O
• InChI: InChI=1S/C19H23N3O4/c1-2-26-17-6-3-5-14(11-17)19(25)21-9-4-10-22-16(13-21)12-15(20-22)7-8-18(23)24/h3,5-6,11-12H,2,4,7-10,13H2,1H3,(H,23,24)
• InChIKey: VBHVLOXINFQWCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9036396
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.21854495
• LogD (pH = 7.4): -1.8262866
• Log P: 1.3873769
• Molar Refractivity: 107.9163 cm^3
• Polarizability: 36.632587 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: 1.08
• LOG S: -2.73
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 6