4-(5-{3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-1H-pyrazol-3-yl)pyridine

• ChemBase ID: 455546
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: c1(C(=O)N2CC(c3n(ccn3)C(C)C)CCC2)cc(n[nH]1)c1ccncc1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccncc1)N1CCCC(C1)c1nccn1C(C)C
• InChI: InChI=1S/C20H24N6O/c1-14(2)26-11-9-22-19(26)16-4-3-10-25(13-16)20(27)18-12-17(23-24-18)15-5-7-21-8-6-15/h5-9,11-12,14,16H,3-4,10,13H2,1-2H3,(H,23,24)
• InChIKey: VRTNOEWEZVJYLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-{3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-1H-pyrazol-3-yl)pyridine
• IUPAC Traditional name: 4-{5-[3-(1-isopropylimidazol-2-yl)piperidine-1-carbonyl]-1H-pyrazol-3-yl}pyridine
• Synonyms: 4-(5-{[3-(1-isopropyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-1H-pyrazol-3-yl)pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.309922
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0740422
• LogD (pH = 7.4): 1.7053808
• Log P: 1.73809
• Molar Refractivity: 104.2038 cm^3
• Polarizability: 40.357616 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.07
• LOG S: -3.11
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 4