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

• ChemBase ID: 826152
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: n1(c(ncc1)C1CCN(C(=O)CCn2nccc2)CC1)Cc1ccncc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1Cc1ccncc1)CCn1cccn1
• InChI: InChI=1S/C20H24N6O/c27-19(6-14-26-11-1-7-23-26)24-12-4-18(5-13-24)20-22-10-15-25(20)16-17-2-8-21-9-3-17/h1-3,7-11,15,18H,4-6,12-14,16H2
• InChIKey: NQQTWRHLYFDSOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.16852842
• LogD (pH = 7.4): 0.7279961
• Log P: 0.76128507
• Molar Refractivity: 113.9051 cm^3
• Polarizability: 39.2143 Å^3
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.41
• LOG S: -0.91
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 6