2-(3-{3-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}phenyl)-1H-imidazole

• ChemBase ID: 618944
• Molecular Formular: C18H19N5O
• Molecular Mass: 321.37636
• Monoisotopic Mass: 321.15896025
• SMILES: c12CN(C(=O)c3cc(c4ncc[nH]4)ccc3)CCc1[nH]nc2CC
• Canonical SMILES: CCc1n[nH]c2c1CN(CC2)C(=O)c1cccc(c1)c1ncc[nH]1
• InChI: InChI=1S/C18H19N5O/c1-2-15-14-11-23(9-6-16(14)22-21-15)18(24)13-5-3-4-12(10-13)17-19-7-8-20-17/h3-5,7-8,10H,2,6,9,11H2,1H3,(H,19,20)(H,21,22)
• InChIKey: RNYCWILSTCBRNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-{3-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}phenyl)-1H-imidazole
• IUPAC Traditional name: 2-(3-{3-ethyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}phenyl)-1H-imidazole
• Synonyms: 3-ethyl-5-[3-(1H-imidazol-2-yl)benzoyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.617922
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.104364
• LogD (pH = 7.4): 1.7407796
• Log P: 1.7692897
• Molar Refractivity: 103.8021 cm^3
• Polarizability: 35.032494 Å^3
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.76
• LOG S: -3.05
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 3