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

• ChemBase ID: 748465
• Molecular Formular: C19H24N4O4
• Molecular Mass: 372.41826
• Monoisotopic Mass: 372.17975527
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C(=O)Nc1c(OCC)cccc1)C2
• Canonical SMILES: CCOc1ccccc1NC(=O)N1CCCn2c(C1)cc(n2)CCC(=O)O
• InChI: InChI=1S/C19H24N4O4/c1-2-27-17-7-4-3-6-16(17)20-19(26)22-10-5-11-23-15(13-22)12-14(21-23)8-9-18(24)25/h3-4,6-7,12H,2,5,8-11,13H2,1H3,(H,20,26)(H,24,25)
• InChIKey: BNRQOPJEUYJMFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9518836
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.11817341
• LogD (pH = 7.4): -1.7469721
• Log P: 1.4409015
• Molar Refractivity: 112.3776 cm^3
• Polarizability: 37.985104 Å^3
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.88
• LOG S: -2.67
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 6