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

• ChemBase ID: 702867
• Molecular Formular: C16H25N3O4
• Molecular Mass: 323.3874
• Monoisotopic Mass: 323.1845063
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C2)C(C(=O)O)CCCC
• Canonical SMILES: CCCCC(N1CCCn2c(C1)cc(n2)CCC(=O)O)C(=O)O
• InChI: InChI=1S/C16H25N3O4/c1-2-3-5-14(16(22)23)18-8-4-9-19-13(11-18)10-12(17-19)6-7-15(20)21/h10,14H,2-9,11H2,1H3,(H,20,21)(H,22,23)
• InChIKey: FNEKQMQAGMEZKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.7110666
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.5811143
• LogD (pH = 7.4): -4.2720046
• Log P: -1.2140788
• Molar Refractivity: 96.0673 cm^3
• Polarizability: 32.877384 Å^3
• Polar Surface Area: 95.66 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.43
• LOG S: -4.85
• Polar Surface Area: 95.66 Å^2
• Rotatable Bonds: 8