5-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase ID: 840369
• Molecular Formular: C15H19N5O3
• Molecular Mass: 317.34306
• Monoisotopic Mass: 317.14878949
• SMILES: N1(C(=O)c2c(n(nc2)CCC)C)C(Cc2c(C1)nc[nH]2)C(=O)O
• Canonical SMILES: Cc1c(cnn1CCC)C(=O)N1Cc2nc[nH]c2CC1C(=O)O
• InChI: InChI=1S/C15H19N5O3/c1-3-4-20-9(2)10(6-18-20)14(21)19-7-12-11(16-8-17-12)5-13(19)15(22)23/h6,8,13H,3-5,7H2,1-2H3,(H,16,17)(H,22,23)
• InChIKey: BPPJQOIAFUMEHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC Traditional name: 5-(5-methyl-1-propylpyrazole-4-carbonyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• Synonyms: 5-[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2627184
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4942377
• LogD (pH = 7.4): -2.7165291
• Log P: -1.4186562
• Molar Refractivity: 94.4281 cm^3
• Polarizability: 30.846848 Å^3
• Polar Surface Area: 104.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.71
• LOG S: -2.22
• Polar Surface Area: 104.11 Å^2
• Rotatable Bonds: 4