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

• ChemBase ID: 548369
• Molecular Formular: C16H21N5O3
• Molecular Mass: 331.36964
• Monoisotopic Mass: 331.16443956
• SMILES: N1(C(Cc2c(C1)nc[nH]2)C(=O)O)C(=O)CCc1c(n(nc1C)C)C
• Canonical SMILES: O=C(N1Cc2nc[nH]c2CC1C(=O)O)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C16H21N5O3/c1-9-11(10(2)20(3)19-9)4-5-15(22)21-7-13-12(17-8-18-13)6-14(21)16(23)24/h8,14H,4-7H2,1-3H3,(H,17,18)(H,23,24)
• InChIKey: TWPOYFSVPMGQLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6508703
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.8126456
• LogD (pH = 7.4): -3.0337498
• Log P: -1.7409893
• Molar Refractivity: 98.3994 cm^3
• Polarizability: 32.795956 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: -0.22
• LOG S: -2.74
• Polar Surface Area: 104.11 Å^2
• Rotatable Bonds: 4