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

• ChemBase ID: 438008
• Molecular Formular: C19H21N5O2
• Molecular Mass: 351.40234
• Monoisotopic Mass: 351.16952494
• SMILES: c1(C(=O)N2CC(c3ncc[nH]3)CCC2)cn(nc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)N1CCCC(C1)c1ncc[nH]1
• InChI: InChI=1S/C19H21N5O2/c1-26-17-7-3-2-6-16(17)24-13-15(11-22-24)19(25)23-10-4-5-14(12-23)18-20-8-9-21-18/h2-3,6-9,11,13-14H,4-5,10,12H2,1H3,(H,20,21)
• InChIKey: UCIJQPIBAHIDCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.868147
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8735655
• LogD (pH = 7.4): 1.5868635
• Log P: 1.6295898
• Molar Refractivity: 98.7924 cm^3
• Polarizability: 37.654022 Å^3
• Polar Surface Area: 76.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.06
• LOG S: -2.67
• Polar Surface Area: 76.04 Å^2
• Rotatable Bonds: 4