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

• ChemBase ID: 823157
• Molecular Formular: C20H27N3O3
• Molecular Mass: 357.44668
• Monoisotopic Mass: 357.20524174
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C2)Cc1cc(c(cc1C)OC)C
• Canonical SMILES: COc1cc(C)c(cc1C)CN1CCCn2c(C1)cc(n2)CCC(=O)O
• InChI: InChI=1S/C20H27N3O3/c1-14-10-19(26-3)15(2)9-16(14)12-22-7-4-8-23-18(13-22)11-17(21-23)5-6-20(24)25/h9-11H,4-8,12-13H2,1-3H3,(H,24,25)
• InChIKey: NUMTYGTUTCDYDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9210255
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.018890847
• LogD (pH = 7.4): -0.19096379
• Log P: 0.016764516
• Molar Refractivity: 112.921 cm^3
• Polarizability: 38.734295 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.0
• LOG S: -5.58
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 6