1-(2-ethoxyethyl)-3-methyl-5-[2-(1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1H-pyrazole

• ChemBase ID: 445328
• Molecular Formular: C18H23N7O2
• Molecular Mass: 369.42092
• Monoisotopic Mass: 369.19132301
• SMILES: c1(n(nc(c1)C)CCOCC)C(=O)N1Cc2nc([nH]c2CC1)c1c[nH]nc1
• Canonical SMILES: CCOCCn1nc(cc1C(=O)N1CCc2c(C1)nc([nH]2)c1c[nH]nc1)C
• InChI: InChI=1S/C18H23N7O2/c1-3-27-7-6-25-16(8-12(2)23-25)18(26)24-5-4-14-15(11-24)22-17(21-14)13-9-19-20-10-13/h8-10H,3-7,11H2,1-2H3,(H,19,20)(H,21,22)
• InChIKey: NINYWFWUKOSWFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.113486
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.30182615
• LogD (pH = 7.4): -0.19373782
• Log P: -0.19208057
• Molar Refractivity: 123.226 cm^3
• Polarizability: 38.03511 Å^3
• Polar Surface Area: 104.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.75
• LOG S: -2.56
• Polar Surface Area: 104.72 Å^2
• Rotatable Bonds: 6