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

• ChemBase ID: 717139
• Molecular Formular: C20H21N5O3
• Molecular Mass: 379.41244
• Monoisotopic Mass: 379.16443956
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C(=O)c1c(c3ncc[nH]3)cccc1)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)C(=O)c1ccccc1c1ncc[nH]1
• InChI: InChI=1S/C20H21N5O3/c26-18(27)7-6-14-12-15-13-24(10-3-11-25(15)23-14)20(28)17-5-2-1-4-16(17)19-21-8-9-22-19/h1-2,4-5,8-9,12H,3,6-7,10-11,13H2,(H,21,22)(H,26,27)
• InChIKey: BVOWMHGSVAJUCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8806636
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.2522133
• LogD (pH = 7.4): -1.4454228
• Log P: -0.17710623
• Molar Refractivity: 124.7609 cm^3
• Polarizability: 39.336807 Å^3
• Polar Surface Area: 104.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.91
• LOG S: -2.5
• Polar Surface Area: 104.11 Å^2
• Rotatable Bonds: 5