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

• ChemBase ID: 584185
• Molecular Formular: C20H30N8
• Molecular Mass: 382.5058
• Monoisotopic Mass: 382.259343
• SMILES: c1(n(c(nn1)C1CCN(CC1)CCCn1ncc(c1)C)CC)Cn1nccc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)CCCn1ncc(c1)C)Cn1cccn1
• InChI: InChI=1S/C20H30N8/c1-3-28-19(16-27-10-4-8-21-27)23-24-20(28)18-6-12-25(13-7-18)9-5-11-26-15-17(2)14-22-26/h4,8,10,14-15,18H,3,5-7,9,11-13,16H2,1-2H3
• InChIKey: KOGPHKFPONXRMP-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-[3-(4-methyl-1H-pyrazol-1-yl)propyl]piperidine
• IUPAC Traditional name: 4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[3-(4-methylpyrazol-1-yl)propyl]piperidine
• Synonyms: 4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[3-(4-methyl-1H-pyrazol-1-yl)propyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.1940784
• LogD (pH = 7.4): -0.7316043
• Log P: 1.1129603
• Molar Refractivity: 134.7833 cm^3
• Polarizability: 41.57221 Å^3
• Polar Surface Area: 69.59 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.8
• LOG S: -2.52
• Polar Surface Area: 69.59 Å^2
• Rotatable Bonds: 8