4-{4,6-dimethyl-11-oxo-3,7,8,10-tetraazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-13-yl}-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 821577
• Molecular Formular: C15H14N6O3
• Molecular Mass: 326.31006
• Monoisotopic Mass: 326.11273834
• SMILES: c12c3c(nn1c(cc(n2)C)C)NC(=O)CC3c1c(n[nH]c1)C(=O)O
• Canonical SMILES: O=C1Nc2nn3c(c2C(C1)c1c[nH]nc1C(=O)O)nc(cc3C)C
• InChI: InChI=1S/C15H14N6O3/c1-6-3-7(2)21-14(17-6)11-8(4-10(22)18-13(11)20-21)9-5-16-19-12(9)15(23)24/h3,5,8H,4H2,1-2H3,(H,16,19)(H,23,24)(H,18,20,22)
• InChIKey: BMOGEYSSIYURHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4,6-dimethyl-11-oxo-3,7,8,10-tetraazatricyclo[7.4.0.0^2,^7]trideca-1,3,5,8-tetraen-13-yl}-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 4-{4,6-dimethyl-11-oxo-3,7,8,10-tetraazatricyclo[7.4.0.0^2,^7]trideca-1,3,5,8-tetraen-13-yl}-1H-pyrazole-3-carboxylic acid
• Synonyms: 4-(2,4-dimethyl-8-oxo-7,8,9,10-tetrahydropyrido[2',3':3,4]pyrazolo[1,5-a]pyrimidin-10-yl)-1H-pyrazole-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1480815
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.4374405
• LogD (pH = 7.4): -2.5642946
• Log P: 0.890175
• Molar Refractivity: 97.1714 cm^3
• Polarizability: 30.785995 Å^3
• Polar Surface Area: 125.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.38
• LOG S: -1.91
• Polar Surface Area: 125.27 Å^2
• Rotatable Bonds: 2