5-(1-methyl-5-phenyl-1H-pyrrole-2-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid

• ChemBase ID: 749394
• Molecular Formular: C19H18N4O3
• Molecular Mass: 350.37122
• Monoisotopic Mass: 350.13789046
• SMILES: N1(C(c2c([nH]cn2)CC1)C(=O)O)C(=O)c1n(c(cc1)c1ccccc1)C
• Canonical SMILES: OC(=O)C1N(CCc2c1nc[nH]2)C(=O)c1ccc(n1C)c1ccccc1
• InChI: InChI=1S/C19H18N4O3/c1-22-14(12-5-3-2-4-6-12)7-8-15(22)18(24)23-10-9-13-16(21-11-20-13)17(23)19(25)26/h2-8,11,17H,9-10H2,1H3,(H,20,21)(H,25,26)
• InChIKey: JLYGGVNKNONEME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-methyl-5-phenyl-1H-pyrrole-2-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• IUPAC Traditional name: 5-(1-methyl-5-phenylpyrrole-2-carbonyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• Synonyms: 5-[(1-methyl-5-phenyl-1H-pyrrol-2-yl)carbonyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.288297
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.09755394
• LogD (pH = 7.4): -1.1532253
• Log P: 0.17970854
• Molar Refractivity: 95.7993 cm^3
• Polarizability: 37.1248 Å^3
• Polar Surface Area: 91.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.39
• LOG S: -2.73
• Polar Surface Area: 91.22 Å^2
• Rotatable Bonds: 3