3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-{4-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}propan-1-one

• ChemBase ID: 438315
• Molecular Formular: C22H28N6O
• Molecular Mass: 392.49732
• Monoisotopic Mass: 392.23245955
• SMILES: n1(c(ncc1)C1CCN(C(=O)CCc2n[nH]c(c2C)C)CC1)Cc1ccncc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1Cc1ccncc1)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C22H28N6O/c1-16-17(2)25-26-20(16)3-4-21(29)27-12-7-19(8-13-27)22-24-11-14-28(22)15-18-5-9-23-10-6-18/h5-6,9-11,14,19H,3-4,7-8,12-13,15H2,1-2H3,(H,25,26)
• InChIKey: KQLKYCIMGREBOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-{4-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}propan-1-one
• IUPAC Traditional name: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-{4-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}propan-1-one
• Synonyms: 4-[(2-{1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]piperidin-4-yl}-1H-imidazol-1-yl)methyl]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.737235
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.661911
• LogD (pH = 7.4): 1.5585383
• Log P: 1.5918286
• Molar Refractivity: 113.5808 cm^3
• Polarizability: 42.737705 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.4
• LOG S: -1.96
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 6