3-cyclohexyl-4-{[4-(1H-imidazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-1H-pyrazole

• ChemBase ID: 400453
• Molecular Formular: C19H25N7
• Molecular Mass: 351.4487
• Monoisotopic Mass: 351.21714384
• SMILES: N1(C(c2c([nH]cn2)CC1)c1nc[nH]c1)Cc1c(n[nH]c1)C1CCCCC1
• Canonical SMILES: C1CCC(CC1)c1n[nH]cc1CN1CCc2c(C1c1nc[nH]c1)nc[nH]2
• InChI: InChI=1S/C19H25N7/c1-2-4-13(5-3-1)17-14(8-24-25-17)10-26-7-6-15-18(23-12-22-15)19(26)16-9-20-11-21-16/h8-9,11-13,19H,1-7,10H2,(H,20,21)(H,22,23)(H,24,25)
• InChIKey: CTWNDINFSMQECD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.537068
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.8324427
• LogD (pH = 7.4): 2.0241914
• Log P: 2.0861719
• Molar Refractivity: 101.3652 cm^3
• Polarizability: 38.269802 Å^3
• Polar Surface Area: 89.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.66
• LOG S: -1.32
• Polar Surface Area: 89.28 Å^2
• Rotatable Bonds: 4