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

• ChemBase ID: 863584
• Molecular Formular: C18H23N7
• Molecular Mass: 337.42212
• Monoisotopic Mass: 337.20149377
• SMILES: n1(c(nnc1C1CCN(c2ccncc2)CC1)Cn1cncc1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)c1ccncc1)Cn1cncc1
• InChI: InChI=1S/C18H23N7/c1-2-25-17(13-23-12-9-20-14-23)21-22-18(25)15-5-10-24(11-6-15)16-3-7-19-8-4-16/h3-4,7-9,12,14-15H,2,5-6,10-11,13H2,1H3
• InChIKey: DUVRICCEWIWOJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.8484618
• LogD (pH = 7.4): -0.24075584
• Log P: 0.6607921
• Molar Refractivity: 99.174 cm^3
• Polarizability: 36.27148 Å^3
• Polar Surface Area: 64.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.93
• LOG S: -2.46
• Polar Surface Area: 64.66 Å^2
• Rotatable Bonds: 5