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

• ChemBase ID: 854451
• Molecular Formular: C15H18ClN3O2S
• Molecular Mass: 339.84032
• Monoisotopic Mass: 339.08082551
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C2)Cc1sc(cc1)Cl
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)Cc1ccc(s1)Cl
• InChI: InChI=1S/C15H18ClN3O2S/c16-14-4-3-13(22-14)10-18-6-1-7-19-12(9-18)8-11(17-19)2-5-15(20)21/h3-4,8H,1-2,5-7,9-10H2,(H,20,21)
• InChIKey: VAYYJHDPBQKRDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7826786
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.011017323
• LogD (pH = 7.4): -0.6191185
• Log P: -0.008292185
• Molar Refractivity: 97.23 cm^3
• Polarizability: 33.338234 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.48
• LOG S: -5.01
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 5