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

• ChemBase ID: 773957
• Molecular Formular: C16H21N9
• Molecular Mass: 339.39824
• Monoisotopic Mass: 339.19199172
• SMILES: c1(n(c(nn1)C1CCN(c2nccnc2)CC1)CC)Cn1ncnc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)c1cnccn1)Cn1cncn1
• InChI: InChI=1S/C16H21N9/c1-2-25-15(10-24-12-18-11-20-24)21-22-16(25)13-3-7-23(8-4-13)14-9-17-5-6-19-14/h5-6,9,11-13H,2-4,7-8,10H2,1H3
• InChIKey: KLFFAPAQHXQFPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Log P: -0.32628843
• Molar Refractivity: 107.5566 cm^3
• Polarizability: 34.53674 Å^3
• Polar Surface Area: 90.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -0.32731077
• LogD (pH = 7.4): -0.3263013

供应商提供(Chembridge)

• Log P: -0.22
• LOG S: -2.8
• Polar Surface Area: 90.44 Å^2
• Rotatable Bonds: 5
• H Acceptors: 6
• H Donor: 0