5-{3-carboxy-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-2,4-dimethyl-1H-pyrrole-3-carboxylic acid

• ChemBase ID: 544650
• Molecular Formular: C16H18N4O5
• Molecular Mass: 346.33792
• Monoisotopic Mass: 346.1277197
• SMILES: c12c(nn(c1CCN(C(=O)c1c(c(c([nH]1)C)C(=O)O)C)C2)C)C(=O)O
• Canonical SMILES: O=C(c1[nH]c(c(c1C)C(=O)O)C)N1CCc2c(C1)c(nn2C)C(=O)O
• InChI: InChI=1S/C16H18N4O5/c1-7-11(15(22)23)8(2)17-12(7)14(21)20-5-4-10-9(6-20)13(16(24)25)18-19(10)3/h17H,4-6H2,1-3H3,(H,22,23)(H,24,25)
• InChIKey: IWJDPNOXNGITMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{3-carboxy-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
• IUPAC Traditional name: 5-{3-carboxy-1-methyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
• Synonyms: 5-[(4-carboxy-3,5-dimethyl-1H-pyrrol-2-yl)carbonyl]-1-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8419194
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -4.093174
• LogD (pH = 7.4): -6.3412943
• Log P: 0.5686437
• Molar Refractivity: 100.7109 cm^3
• Polarizability: 32.230404 Å^3
• Polar Surface Area: 128.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -1.22
• LOG S: -1.99
• Polar Surface Area: 128.52 Å^2
• Rotatable Bonds: 3