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

• ChemBase ID: 495404
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: c1(C(=O)N2CCC(c3n(ccn3)CC)CC2)c(n[nH]c1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)N1CCC(CC1)c1nccn1CC
• InChI: InChI=1S/C21H25N5O2/c1-3-25-12-9-22-20(25)15-7-10-26(11-8-15)21(27)18-14-23-24-19(18)16-5-4-6-17(13-16)28-2/h4-6,9,12-15H,3,7-8,10-11H2,1-2H3,(H,23,24)
• InChIKey: DOWDZDOLODHMEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.62251
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6230743
• LogD (pH = 7.4): 2.274548
• Log P: 2.3056076
• Molar Refractivity: 108.6816 cm^3
• Polarizability: 41.92972 Å^3
• Polar Surface Area: 76.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.0
• LOG S: -2.82
• Polar Surface Area: 76.04 Å^2
• Rotatable Bonds: 5