2-{4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrazine

• ChemBase ID: 861293
• Molecular Formular: C17H22N8
• Molecular Mass: 338.41018
• Monoisotopic Mass: 338.19674274
• SMILES: c1(n(c(nn1)C1CCN(c2nccnc2)CC1)CC)Cn1nccc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)c1cnccn1)Cn1cccn1
• InChI: InChI=1S/C17H22N8/c1-2-25-16(13-24-9-3-6-20-24)21-22-17(25)14-4-10-23(11-5-14)15-12-18-7-8-19-15/h3,6-9,12,14H,2,4-5,10-11,13H2,1H3
• InChIKey: IBAFHXMBTFJUMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrazine
• IUPAC Traditional name: 2-{4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}pyrazine
• Synonyms: 2-{4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.35926262
• LogD (pH = 7.4): 0.36021903
• Log P: 0.36023122
• Molar Refractivity: 108.3825 cm^3
• Polarizability: 35.392086 Å^3
• Polar Surface Area: 77.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.81
• LOG S: -2.36
• Polar Surface Area: 77.55 Å^2
• Rotatable Bonds: 5