4-(5-{[3-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl)pyridine

• ChemBase ID: 358611
• Molecular Formular: C22H22N6
• Molecular Mass: 370.45028
• Monoisotopic Mass: 370.19059473
• SMILES: N1(C(c2c([nH]cn2)CC1)c1ccncc1)Cc1c(n[nH]c1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1n[nH]cc1CN1CCc2c(C1c1ccncc1)nc[nH]2
• InChI: InChI=1S/C22H22N6/c1-15-2-4-16(5-3-15)20-18(12-26-27-20)13-28-11-8-19-21(25-14-24-19)22(28)17-6-9-23-10-7-17/h2-7,9-10,12,14,22H,8,11,13H2,1H3,(H,24,25)(H,26,27)
• InChIKey: JRSDJTQTDOPGKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.927374
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9487606
• LogD (pH = 7.4): 2.84341
• Log P: 2.9027438
• Molar Refractivity: 110.6372 cm^3
• Polarizability: 43.06136 Å^3
• Polar Surface Area: 73.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.41
• LOG S: -0.8
• Polar Surface Area: 73.49 Å^2
• Rotatable Bonds: 4