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

• ChemBase ID: 567138
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C(=O)c1cc(N(C)C)ccc1)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)C(=O)c1cccc(c1)N(C)C
• InChI: InChI=1S/C19H24N4O3/c1-21(2)16-6-3-5-14(11-16)19(26)22-9-4-10-23-17(13-22)12-15(20-23)7-8-18(24)25/h3,5-6,11-12H,4,7-10,13H2,1-2H3,(H,24,25)
• InChIKey: MTDZAOZQTVQRND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1500397
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.299577
• LogD (pH = 7.4): -1.907789
• Log P: 0.7584376
• Molar Refractivity: 111.1331 cm^3
• Polarizability: 37.081745 Å^3
• Polar Surface Area: 78.67 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: 0.19
• LOG S: -3.27
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 5