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

• ChemBase ID: 793136
• Molecular Formular: C18H22N8O
• Molecular Mass: 366.42028
• Monoisotopic Mass: 366.19165736
• SMILES: c1(n(c(nn1)C1CCN(C(=O)c2nccnc2)CC1)CC)Cn1nccc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)c1cnccn1)Cn1cccn1
• InChI: InChI=1S/C18H22N8O/c1-2-26-16(13-25-9-3-6-21-25)22-23-17(26)14-4-10-24(11-5-14)18(27)15-12-19-7-8-20-15/h3,6-9,12,14H,2,4-5,10-11,13H2,1H3
• InChIKey: MBLUNWHLLGEQHW-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]piperidine-1-carbonyl}pyrazine
• IUPAC Traditional name: 2-{4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carbonyl}pyrazine
• Synonyms: 2-({4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}carbonyl)pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.65870905
• LogD (pH = 7.4): -0.65843093
• Log P: -0.6584274
• Molar Refractivity: 112.1402 cm^3
• Polarizability: 37.20247 Å^3
• Polar Surface Area: 94.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.59
• LOG S: -2.68
• Polar Surface Area: 94.62 Å^2
• Rotatable Bonds: 5