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

• ChemBase ID: 322492
• Molecular Formular: C19H22N6O
• Molecular Mass: 350.41758
• Monoisotopic Mass: 350.18550935
• SMILES: c1(C(=O)N2CC(c3n(ccn3)Cc3ccncc3)CCC2)cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)C(=O)N1CCCC(C1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C19H22N6O/c1-23-13-17(11-22-23)19(26)25-9-2-3-16(14-25)18-21-8-10-24(18)12-15-4-6-20-7-5-15/h4-8,10-11,13,16H,2-3,9,12,14H2,1H3
• InChIKey: NCPGSXMTZFSLQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.055891417
• LogD (pH = 7.4): 0.8280984
• Log P: 0.8597794
• Molar Refractivity: 110.2233 cm^3
• Polarizability: 37.08774 Å^3
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.72
• LOG S: -1.15
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 4