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

• ChemBase ID: 563250
• Molecular Formular: C19H23N3O5
• Molecular Mass: 373.40302
• Monoisotopic Mass: 373.16377085
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C2)Cc1cc2c(c(c1)OC)OCO2
• Canonical SMILES: COc1cc(CN2CCCn3c(C2)cc(n3)CCC(=O)O)cc2c1OCO2
• InChI: InChI=1S/C19H23N3O5/c1-25-16-7-13(8-17-19(16)27-12-26-17)10-21-5-2-6-22-15(11-21)9-14(20-22)3-4-18(23)24/h7-9H,2-6,10-12H2,1H3,(H,23,24)
• InChIKey: KMORDJMTZNOJTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• IUPAC Traditional name: 3-{5-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• Synonyms: 3-{5-[(7-methoxy-1,3-benzodioxol-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: 3.880931
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.3620888
• LogD (pH = 7.4): -1.650212
• Log P: -1.3695685
• Molar Refractivity: 108.6055 cm^3
• Polarizability: 37.7287 Å^3
• Polar Surface Area: 86.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.19
• LOG S: -5.01
• Polar Surface Area: 86.05 Å^2
• Rotatable Bonds: 6