4-[4-(1-{[2-(1H-pyrazol-1-yl)phenyl]methyl}-1H-imidazol-2-yl)-1H-1,2,3-triazol-1-yl]piperidine

• ChemBase ID: 525313
• Molecular Formular: C20H22N8
• Molecular Mass: 374.44228
• Monoisotopic Mass: 374.19674274
• SMILES: c1(c2n(Cc3c(n4nccc4)cccc3)ccn2)nnn(c1)C1CCNCC1
• Canonical SMILES: N1CCC(CC1)n1nnc(c1)c1nccn1Cc1ccccc1n1cccn1
• InChI: InChI=1S/C20H22N8/c1-2-5-19(27-12-3-8-23-27)16(4-1)14-26-13-11-22-20(26)18-15-28(25-24-18)17-6-9-21-10-7-17/h1-5,8,11-13,15,17,21H,6-7,9-10,14H2
• InChIKey: MVYAEEWFBPLEJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(1-{[2-(1H-pyrazol-1-yl)phenyl]methyl}-1H-imidazol-2-yl)-1H-1,2,3-triazol-1-yl]piperidine
• IUPAC Traditional name: 4-[4-(1-{[2-(pyrazol-1-yl)phenyl]methyl}imidazol-2-yl)-1,2,3-triazol-1-yl]piperidine
• Synonyms: 4-(4-{1-[2-(1H-pyrazol-1-yl)benzyl]-1H-imidazol-2-yl}-1H-1,2,3-triazol-1-yl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2945592
• LogD (pH = 7.4): -0.6191263
• Log P: 1.9901065
• Molar Refractivity: 129.0302 cm^3
• Polarizability: 41.716652 Å^3
• Polar Surface Area: 78.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.77
• LOG S: -1.58
• Polar Surface Area: 78.38 Å^2
• Rotatable Bonds: 5