4-[(2-{1-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}-1H-imidazol-1-yl)methyl]pyridine

• ChemBase ID: 464049
• Molecular Formular: C21H26N6O
• Molecular Mass: 378.47074
• Monoisotopic Mass: 378.21680948
• SMILES: c1(cc(n[nH]1)C(C)C)C(=O)N1CCC(c2n(ccn2)Cc2ccncc2)CC1
• Canonical SMILES: O=C(c1[nH]nc(c1)C(C)C)N1CCC(CC1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C21H26N6O/c1-15(2)18-13-19(25-24-18)21(28)26-10-5-17(6-11-26)20-23-9-12-27(20)14-16-3-7-22-8-4-16/h3-4,7-9,12-13,15,17H,5-6,10-11,14H2,1-2H3,(H,24,25)
• InChIKey: DRHWHVMHLIIYGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.723013
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.94528437
• LogD (pH = 7.4): 1.839791
• Log P: 1.8750893
• Molar Refractivity: 108.8317 cm^3
• Polarizability: 40.766354 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: 0.1
• LOG S: -2.06
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 5