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

• ChemBase ID: 741695
• Molecular Formular: C20H23N5O3
• Molecular Mass: 381.42832
• Monoisotopic Mass: 381.18008962
• SMILES: c12n(c(CC(=O)N3Cc4n(nc(c4)CCC(=O)O)CCC3)cn1)cccc2C
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)C(=O)Cc1cnc2n1cccc2C
• InChI: InChI=1S/C20H23N5O3/c1-14-4-2-8-24-16(12-21-20(14)24)11-18(26)23-7-3-9-25-17(13-23)10-15(22-25)5-6-19(27)28/h2,4,8,10,12H,3,5-7,9,11,13H2,1H3,(H,27,28)
• InChIKey: DMEADYLGQMERDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.940374
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.92484844
• LogD (pH = 7.4): -1.7916273
• Log P: -0.8859856
• Molar Refractivity: 115.553 cm^3
• Polarizability: 39.05248 Å^3
• Polar Surface Area: 92.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.59
• LOG S: -2.48
• Polar Surface Area: 92.73 Å^2
• Rotatable Bonds: 5