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

• ChemBase ID: 391742
• Molecular Formular: C19H27N3O3
• Molecular Mass: 345.43598
• Monoisotopic Mass: 345.20524174
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C2)CCC(c1oc(cc1)C)C
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)CCC(c1ccc(o1)C)C
• InChI: InChI=1S/C19H27N3O3/c1-14(18-6-4-15(2)25-18)8-11-21-9-3-10-22-17(13-21)12-16(20-22)5-7-19(23)24/h4,6,12,14H,3,5,7-11,13H2,1-2H3,(H,23,24)
• InChIKey: PYJWXKRCHNXLMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8689857
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6938132
• LogD (pH = 7.4): -0.74651617
• Log P: -0.6899564
• Molar Refractivity: 107.8976 cm^3
• Polarizability: 36.780067 Å^3
• Polar Surface Area: 71.5 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.23
• LOG S: -5.69
• Polar Surface Area: 71.5 Å^2
• Rotatable Bonds: 7