5-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase ID: 421649
• Molecular Formular: C19H19N5O3
• Molecular Mass: 365.38586
• Monoisotopic Mass: 365.14878949
• SMILES: N1(C(Cc2c(C1)nc[nH]2)C(=O)O)C(=O)c1ccc(n2nc(cc2C)C)cc1
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1C(=O)c1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C19H19N5O3/c1-11-7-12(2)24(22-11)14-5-3-13(4-6-14)18(25)23-9-16-15(20-10-21-16)8-17(23)19(26)27/h3-7,10,17H,8-9H2,1-2H3,(H,20,21)(H,26,27)
• InChIKey: FDWTVVJNZYBKDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC Traditional name: 5-[4-(3,5-dimethylpyrazol-1-yl)benzoyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• Synonyms: 5-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4793127
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.5831272
• LogD (pH = 7.4): -1.8046463
• Log P: -0.5097668
• Molar Refractivity: 99.2053 cm^3
• Polarizability: 37.347176 Å^3
• Polar Surface Area: 104.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.22
• LOG S: -3.36
• Polar Surface Area: 104.11 Å^2
• Rotatable Bonds: 3