3-[5-(1,2,5-thiadiazole-3-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid

• ChemBase ID: 410156
• Molecular Formular: C13H15N5O3S
• Molecular Mass: 321.3549
• Monoisotopic Mass: 321.08956037
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C(=O)c1nsnc1)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)C(=O)c1nsnc1
• InChI: InChI=1S/C13H15N5O3S/c19-12(20)3-2-9-6-10-8-17(4-1-5-18(10)15-9)13(21)11-7-14-22-16-11/h6-7H,1-5,8H2,(H,19,20)
• InChIKey: STJYAPVMCOWKMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(1,2,5-thiadiazole-3-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
• IUPAC Traditional name: 3-[5-(1,2,5-thiadiazole-3-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
• Synonyms: 3-[5-(1,2,5-thiadiazol-3-ylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7437174
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.8053216
• LogD (pH = 7.4): -3.33308
• Log P: -0.043457784
• Molar Refractivity: 91.1087 cm^3
• Polarizability: 29.404175 Å^3
• Polar Surface Area: 101.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.23
• LOG S: -2.66
• Polar Surface Area: 101.21 Å^2
• Rotatable Bonds: 4