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

• ChemBase ID: 483767
• Molecular Formular: C16H20N4O2
• Molecular Mass: 300.3556
• Monoisotopic Mass: 300.1586259
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C2)Cc1cnccc1
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)Cc1cccnc1
• InChI: InChI=1S/C16H20N4O2/c21-16(22)5-4-14-9-15-12-19(7-2-8-20(15)18-14)11-13-3-1-6-17-10-13/h1,3,6,9-10H,2,4-5,7-8,11-12H2,(H,21,22)
• InChIKey: FTXSIBSDZRQYOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.044193
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.08419
• LogD (pH = 7.4): -2.269621
• Log P: -2.0828993
• Molar Refractivity: 94.2185 cm^3
• Polarizability: 31.794777 Å^3
• Polar Surface Area: 71.25 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: -0.33
• LOG S: -1.88
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 5