5-[5-(1H-imidazol-2-yl)thiophene-2-carbonyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid

• ChemBase ID: 599493
• Molecular Formular: C16H15N5O3S
• Molecular Mass: 357.387
• Monoisotopic Mass: 357.08956037
• SMILES: c1(nn2c(c1)CN(C(=O)c1sc(c3ncc[nH]3)cc1)CCC2)C(=O)O
• Canonical SMILES: O=C(c1ccc(s1)c1ncc[nH]1)N1CCCn2c(C1)cc(n2)C(=O)O
• InChI: InChI=1S/C16H15N5O3S/c22-15(13-3-2-12(25-13)14-17-4-5-18-14)20-6-1-7-21-10(9-20)8-11(19-21)16(23)24/h2-5,8H,1,6-7,9H2,(H,17,18)(H,23,24)
• InChIKey: QDRDQZRNAQWWCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[5-(1H-imidazol-2-yl)thiophene-2-carbonyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
• IUPAC Traditional name: 5-[5-(1H-imidazol-2-yl)thiophene-2-carbonyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
• Synonyms: 5-{[5-(1H-imidazol-2-yl)-2-thienyl]carbonyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1635725
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.4327915
• LogD (pH = 7.4): -1.8591067
• Log P: -0.1612147
• Molar Refractivity: 112.8343 cm^3
• Polarizability: 34.41183 Å^3
• Polar Surface Area: 104.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.18
• LOG S: -2.81
• Polar Surface Area: 104.11 Å^2
• Rotatable Bonds: 3