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

• ChemBase ID: 332295
• Molecular Formular: C14H16ClN3O4S2
• Molecular Mass: 389.87754
• Monoisotopic Mass: 389.02707569
• SMILES: S(=O)(=O)(c1sc(cc1)Cl)N1Cc2n(nc(c2)CCC(=O)O)CCC1
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)S(=O)(=O)c1ccc(s1)Cl
• InChI: InChI=1S/C14H16ClN3O4S2/c15-12-3-5-14(23-12)24(21,22)17-6-1-7-18-11(9-17)8-10(16-18)2-4-13(19)20/h3,5,8H,1-2,4,6-7,9H2,(H,19,20)
• InChIKey: YLVFJZOHUFXRAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.449171
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.38977358
• LogD (pH = 7.4): -1.7324911
• Log P: 1.509734
• Molar Refractivity: 100.0144 cm^3
• Polarizability: 35.52788 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.65
• LOG S: -3.06
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 4