5-(2,1,3-benzoxadiazole-4-sulfonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid

• ChemBase ID: 409660
• Molecular Formular: C14H13N5O5S
• Molecular Mass: 363.34852
• Monoisotopic Mass: 363.06373954
• SMILES: S(=O)(=O)(c1c2c(non2)ccc1)N1Cc2n(nc(c2)C(=O)O)CCC1
• Canonical SMILES: OC(=O)c1nn2c(c1)CN(CCC2)S(=O)(=O)c1cccc2c1non2
• InChI: InChI=1S/C14H13N5O5S/c20-14(21)11-7-9-8-18(5-2-6-19(9)15-11)25(22,23)12-4-1-3-10-13(12)17-24-16-10/h1,3-4,7H,2,5-6,8H2,(H,20,21)
• InChIKey: KTRKVYCOIQWVCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,1,3-benzoxadiazole-4-sulfonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
• IUPAC Traditional name: 5-(2,1,3-benzoxadiazole-4-sulfonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
• Synonyms: 5-(2,1,3-benzoxadiazol-4-ylsulfonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.164519
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.9298722
• LogD (pH = 7.4): -3.0706546
• Log P: 0.38085374
• Molar Refractivity: 97.2602 cm^3
• Polarizability: 33.805664 Å^3
• Polar Surface Area: 131.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 1.72
• LOG S: -3.31
• Polar Surface Area: 131.42 Å^2
• Rotatable Bonds: 2