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

• ChemBase ID: 645704
• Molecular Formular: C20H23N5O3
• Molecular Mass: 381.42832
• Monoisotopic Mass: 381.18008962
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C2)C(=O)CCc1nc2n(c1)cccc2
• Canonical SMILES: OC(=O)CCc1cc2n(n1)CCCN(C2)C(=O)CCc1nc2n(c1)cccc2
• InChI: InChI=1S/C20H23N5O3/c26-19(7-5-16-13-23-9-2-1-4-18(23)21-16)24-10-3-11-25-17(14-24)12-15(22-25)6-8-20(27)28/h1-2,4,9,12-13H,3,5-8,10-11,14H2,(H,27,28)
• InChIKey: CUUXNYVQECXWPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9392257
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.451749
• LogD (pH = 7.4): -2.504155
• Log P: -1.3961893
• Molar Refractivity: 114.8115 cm^3
• Polarizability: 39.128647 Å^3
• Polar Surface Area: 92.73 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: 0.63
• LOG S: -2.52
• Polar Surface Area: 92.73 Å^2
• Rotatable Bonds: 6