3-[5-(4-chloro-3-methyl-1H-pyrazole-5-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl]pyridine

• ChemBase ID: 861619
• Molecular Formular: C16H15ClN6O
• Molecular Mass: 342.7829
• Monoisotopic Mass: 342.09958681
• SMILES: c1(C(=O)N2C(c3c([nH]cn3)CC2)c2cnccc2)c(c(n[nH]1)C)Cl
• Canonical SMILES: O=C(c1[nH]nc(c1Cl)C)N1CCc2c(C1c1cccnc1)nc[nH]2
• InChI: InChI=1S/C16H15ClN6O/c1-9-12(17)14(22-21-9)16(24)23-6-4-11-13(20-8-19-11)15(23)10-3-2-5-18-7-10/h2-3,5,7-8,15H,4,6H2,1H3,(H,19,20)(H,21,22)
• InChIKey: JJNSKDQHQTXDAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(4-chloro-3-methyl-1H-pyrazole-5-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl]pyridine
• IUPAC Traditional name: 3-[5-(4-chloro-5-methyl-2H-pyrazole-3-carbonyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl]pyridine
• Synonyms: 5-[(4-chloro-3-methyl-1H-pyrazol-5-yl)carbonyl]-4-pyridin-3-yl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.218716
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.13452733
• LogD (pH = 7.4): 0.2960129
• Log P: 0.36825833
• Molar Refractivity: 90.4347 cm^3
• Polarizability: 33.611248 Å^3
• Polar Surface Area: 90.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.28
• LOG S: -1.47
• Polar Surface Area: 90.56 Å^2
• Rotatable Bonds: 2