3-(1H-imidazol-2-yl)-1-[3-(3-methoxyphenyl)-1H-pyrazole-4-carbonyl]piperidine

• ChemBase ID: 729456
• Molecular Formular: C19H21N5O2
• Molecular Mass: 351.40234
• Monoisotopic Mass: 351.16952494
• SMILES: c1(C(=O)N2CC(c3ncc[nH]3)CCC2)c(n[nH]c1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)N1CCCC(C1)c1ncc[nH]1
• InChI: InChI=1S/C19H21N5O2/c1-26-15-6-2-4-13(10-15)17-16(11-22-23-17)19(25)24-9-3-5-14(12-24)18-20-7-8-21-18/h2,4,6-8,10-11,14H,3,5,9,12H2,1H3,(H,20,21)(H,22,23)
• InChIKey: QLVPJCGTUQWSGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-imidazol-2-yl)-1-[3-(3-methoxyphenyl)-1H-pyrazole-4-carbonyl]piperidine
• IUPAC Traditional name: 3-(1H-imidazol-2-yl)-1-[3-(3-methoxyphenyl)-1H-pyrazole-4-carbonyl]piperidine
• Synonyms: 3-(1H-imidazol-2-yl)-1-{[3-(3-methoxyphenyl)-1H-pyrazol-4-yl]carbonyl}piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.616616
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1249849
• LogD (pH = 7.4): 1.8380443
• Log P: 1.881031
• Molar Refractivity: 98.8823 cm^3
• Polarizability: 38.32751 Å^3
• Polar Surface Area: 86.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.28
• LOG S: -3.31
• Polar Surface Area: 86.9 Å^2
• Rotatable Bonds: 4