3-{5-[(6-chloro-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: 376783
• Molecular Formular: C18H20ClN3O4
• Molecular Mass: 377.8221
• Monoisotopic Mass: 377.11423382
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C2)Cc1c(cc2c(c1)OCO2)Cl
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)Cc1cc2OCOc2cc1Cl
• InChI: InChI=1S/C18H20ClN3O4/c19-15-8-17-16(25-11-26-17)6-12(15)9-21-4-1-5-22-14(10-21)7-13(20-22)2-3-18(23)24/h6-8H,1-5,9-11H2,(H,23,24)
• InChIKey: AHGSJWTWSFJREP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[(6-chloro-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-[(6-chloro-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-[(6-chloro-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: 3.8457305
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.5984522
• LogD (pH = 7.4): -0.90681636
• Log P: -0.60785276
• Molar Refractivity: 106.9471 cm^3
• Polarizability: 37.1027 Å^3
• Polar Surface Area: 76.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.75
• LOG S: -5.52
• Polar Surface Area: 76.82 Å^2
• Rotatable Bonds: 5