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

• ChemBase ID: 455158
• Molecular Formular: C17H19Cl2N3O2
• Molecular Mass: 368.25766
• Monoisotopic Mass: 367.08543222
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C2)Cc1c(Cl)cccc1Cl
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)Cc1c(Cl)cccc1Cl
• InChI: InChI=1S/C17H19Cl2N3O2/c18-15-3-1-4-16(19)14(15)11-21-7-2-8-22-13(10-21)9-12(20-22)5-6-17(23)24/h1,3-4,9H,2,5-8,10-11H2,(H,23,24)
• InChIKey: LJCJHAYKCFWGOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8004134
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.37048018
• LogD (pH = 7.4): 0.07644871
• Log P: 0.3615752
• Molar Refractivity: 105.985 cm^3
• Polarizability: 36.485073 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.36
• LOG S: -5.97
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 5