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

• ChemBase ID: 839735
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: c1(cc(n[nH]1)c1ccncc1)C(=O)N1CCC(c2n(ccn2)C(C)C)CC1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccncc1)N1CCC(CC1)c1nccn1C(C)C
• InChI: InChI=1S/C20H24N6O/c1-14(2)26-12-9-22-19(26)16-5-10-25(11-6-16)20(27)18-13-17(23-24-18)15-3-7-21-8-4-15/h3-4,7-9,12-14,16H,5-6,10-11H2,1-2H3,(H,23,24)
• InChIKey: XCLPEQZHKSQLKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.310553
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.90428257
• LogD (pH = 7.4): 1.5478257
• Log P: 1.5821825
• Molar Refractivity: 104.3578 cm^3
• Polarizability: 40.357708 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: -0.12
• LOG S: -3.06
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 4