4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(1H-imidazol-2-ylmethyl)piperidine

• ChemBase ID: 446096
• Molecular Formular: C17H24N8
• Molecular Mass: 340.42606
• Monoisotopic Mass: 340.21239281
• SMILES: c1(n(c(nn1)C1CCN(Cc2ncc[nH]2)CC1)CC)Cn1nccc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1[nH]ccn1)Cn1cccn1
• InChI: InChI=1S/C17H24N8/c1-2-25-16(13-24-9-3-6-20-24)21-22-17(25)14-4-10-23(11-5-14)12-15-18-7-8-19-15/h3,6-9,14H,2,4-5,10-13H2,1H3,(H,18,19)
• InChIKey: YNMVXYCULCBFSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(1H-imidazol-2-ylmethyl)piperidine
• IUPAC Traditional name: 4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(1H-imidazol-2-ylmethyl)piperidine
• Synonyms: 4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(1H-imidazol-2-ylmethyl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.618489
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3343624
• LogD (pH = 7.4): -0.14247747
• Log P: -0.010832118
• Molar Refractivity: 108.7787 cm^3
• Polarizability: 36.21682 Å^3
• Polar Surface Area: 80.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.41
• LOG S: -1.02
• Polar Surface Area: 80.45 Å^2
• Rotatable Bonds: 6