2-[(2-{1-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidin-3-yl}-1H-imidazol-1-yl)methyl]pyridine

• ChemBase ID: 371162
• Molecular Formular: C21H26N6O
• Molecular Mass: 378.47074
• Monoisotopic Mass: 378.21680948
• SMILES: c1(C(=O)N2CC(c3n(ccn3)Cc3ncccc3)CCC2)cc(n[nH]1)C(C)C
• Canonical SMILES: O=C(c1[nH]nc(c1)C(C)C)N1CCCC(C1)c1nccn1Cc1ccccn1
• InChI: InChI=1S/C21H26N6O/c1-15(2)18-12-19(25-24-18)21(28)27-10-5-6-16(13-27)20-23-9-11-26(20)14-17-7-3-4-8-22-17/h3-4,7-9,11-12,15-16H,5-6,10,13-14H2,1-2H3,(H,24,25)
• InChIKey: QNLTWDMRMGHLRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.722374
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3721858
• LogD (pH = 7.4): 2.083118
• Log P: 2.1124687
• Molar Refractivity: 108.1555 cm^3
• Polarizability: 40.768745 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.15
• LOG S: -2.1
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 5