5-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase ID: 314939
• Molecular Formular: C16H21N5O3
• Molecular Mass: 331.36964
• Monoisotopic Mass: 331.16443956
• SMILES: n1(nc(c(c1C)CC)C)CC(=O)N1C(Cc2c(C1)nc[nH]2)C(=O)O
• Canonical SMILES: CCc1c(C)nn(c1C)CC(=O)N1Cc2nc[nH]c2CC1C(=O)O
• InChI: InChI=1S/C16H21N5O3/c1-4-11-9(2)19-21(10(11)3)7-15(22)20-6-13-12(17-8-18-13)5-14(20)16(23)24/h8,14H,4-7H2,1-3H3,(H,17,18)(H,23,24)
• InChIKey: MLJQFKFDFFKVNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC Traditional name: 5-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)acetyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• Synonyms: 5-[(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6391954
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4573569
• LogD (pH = 7.4): -2.6790779
• Log P: -1.384681
• Molar Refractivity: 98.2176 cm^3
• Polarizability: 32.79905 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: 0.92
• LOG S: -2.4
• Polar Surface Area: 104.11 Å^2
• Rotatable Bonds: 4