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

• ChemBase ID: 639222
• Molecular Formular: C22H25N3O3
• Molecular Mass: 379.4522
• Monoisotopic Mass: 379.18959168
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C2)Cc1cc(c2oc(cc2)C)ccc1
• Canonical SMILES: OC(=O)CCc1cc2n(n1)CCCN(C2)Cc1cccc(c1)c1ccc(o1)C
• InChI: InChI=1S/C22H25N3O3/c1-16-6-8-21(28-16)18-5-2-4-17(12-18)14-24-10-3-11-25-20(15-24)13-19(23-25)7-9-22(26)27/h2,4-6,8,12-13H,3,7,9-11,14-15H2,1H3,(H,26,27)
• InChIKey: GMEDWCMLZRPTBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8801208
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.053610317
• LogD (pH = 7.4): -0.16061026
• Log P: 0.05068828
• Molar Refractivity: 119.0522 cm^3
• Polarizability: 42.260166 Å^3
• Polar Surface Area: 71.5 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: 2.69
• LOG S: -6.33
• Polar Surface Area: 71.5 Å^2
• Rotatable Bonds: 6