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

• ChemBase ID: 517061
• Molecular Formular: C18H21N3O4
• Molecular Mass: 343.37704
• Monoisotopic Mass: 343.15320617
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C2)Cc1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)CCc1cc2n(n1)CCCN(C2)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C18H21N3O4/c22-17(23)7-6-15-10-16-12-20(8-1-9-21(16)19-15)11-13-2-4-14(5-3-13)18(24)25/h2-5,10H,1,6-9,11-12H2,(H,22,23)(H,24,25)
• InChIKey: HTBUPSQQLZHLCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-(2-carboxyethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]methyl}benzoic acid
• IUPAC Traditional name: 4-{[2-(2-carboxyethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]methyl}benzoic acid
• Synonyms: 4-{[2-(2-carboxyethyl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl]methyl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6282744
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.452742
• LogD (pH = 7.4): -4.3747506
• Log P: -1.4736574
• Molar Refractivity: 103.6316 cm^3
• Polarizability: 35.04903 Å^3
• Polar Surface Area: 95.66 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: 0.84
• LOG S: -4.49
• Polar Surface Area: 95.66 Å^2
• Rotatable Bonds: 6