5-(1H-indole-6-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid

• ChemBase ID: 414548
• Molecular Formular: C16H14N4O3
• Molecular Mass: 310.30736
• Monoisotopic Mass: 310.10659033
• SMILES: c1(nn2c(c1)CN(C(=O)c1cc3[nH]ccc3cc1)CC2)C(=O)O
• Canonical SMILES: O=C(c1ccc2c(c1)[nH]cc2)N1CCn2c(C1)cc(n2)C(=O)O
• InChI: InChI=1S/C16H14N4O3/c21-15(11-2-1-10-3-4-17-13(10)7-11)19-5-6-20-12(9-19)8-14(18-20)16(22)23/h1-4,7-8,17H,5-6,9H2,(H,22,23)
• InChIKey: FYHVGNWIQHVEPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1H-indole-6-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
• IUPAC Traditional name: 5-(1H-indole-6-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
• Synonyms: 5-(1H-indol-6-ylcarbonyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1650674
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9964878
• LogD (pH = 7.4): -2.137266
• Log P: 1.3142428
• Molar Refractivity: 94.325 cm^3
• Polarizability: 31.914488 Å^3
• Polar Surface Area: 91.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.57
• LOG S: -2.81
• Polar Surface Area: 91.22 Å^2
• Rotatable Bonds: 2