3-(3-methyl-1H-pyrazol-1-yl)-1-{3-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}propan-1-one

• ChemBase ID: 387904
• Molecular Formular: C21H26N6O
• Molecular Mass: 378.47074
• Monoisotopic Mass: 378.21680948
• SMILES: c1(n(Cc2cnccc2)ccn1)C1CN(C(=O)CCn2nc(cc2)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1Cc1cccnc1)CCn1ccc(n1)C
• InChI: InChI=1S/C21H26N6O/c1-17-6-11-27(24-17)12-7-20(28)25-10-3-5-19(16-25)21-23-9-13-26(21)15-18-4-2-8-22-14-18/h2,4,6,8-9,11,13-14,19H,3,5,7,10,12,15-16H2,1H3
• InChIKey: NCJXJBVFJVGYHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methyl-1H-pyrazol-1-yl)-1-{3-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}propan-1-one
• IUPAC Traditional name: 3-(3-methylpyrazol-1-yl)-1-{3-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidin-1-yl}propan-1-one
• Synonyms: 3-[(2-{1-[3-(3-methyl-1H-pyrazol-1-yl)propanoyl]piperidin-3-yl}-1H-imidazol-1-yl)methyl]pyridine

CALCULATED PROPERTIES

JChem

• Polarizability: 40.97587 Å^3
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.23266584
• LogD (pH = 7.4): 1.0193188
• Log P: 1.0485626
• Molar Refractivity: 118.3426 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 0
• Log P: 0.92
• LOG S: -1.45