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

• ChemBase ID: 603315
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C2)Cc1c(cc2c(c1)CCC2)OC
• Canonical SMILES: COc1cc2CCCc2cc1CN1CCCn2c(C1)cc(n2)CCC(=O)O
• InChI: InChI=1S/C21H27N3O3/c1-27-20-11-16-5-2-4-15(16)10-17(20)13-23-8-3-9-24-19(14-23)12-18(22-24)6-7-21(25)26/h10-12H,2-9,13-14H2,1H3,(H,25,26)
• InChIKey: CDXNFFWJJDWMNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8615975
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.022219665
• LogD (pH = 7.4): -0.27222627
• Log P: 0.014037039
• Molar Refractivity: 115.7198 cm^3
• Polarizability: 39.84558 Å^3
• Polar Surface Area: 67.59 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: 2.2
• LOG S: -5.84
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 6