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

• ChemBase ID: 823981
• Molecular Formular: C19H26N8
• Molecular Mass: 366.46334
• Monoisotopic Mass: 366.22804287
• SMILES: c1(n(c(nn1)C1CCN(Cc2ncc(cc2)CC)CC1)C)Cn1ncnc1
• Canonical SMILES: CCc1ccc(nc1)CN1CCC(CC1)c1nnc(n1C)Cn1cncn1
• InChI: InChI=1S/C19H26N8/c1-3-15-4-5-17(21-10-15)11-26-8-6-16(7-9-26)19-24-23-18(25(19)2)12-27-14-20-13-22-27/h4-5,10,13-14,16H,3,6-9,11-12H2,1-2H3
• InChIKey: GCIUVOJEQRYHKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.0905348
• LogD (pH = 7.4): 0.50698733
• Log P: 0.8129334
• Molar Refractivity: 117.8855 cm^3
• Polarizability: 39.379578 Å^3
• Polar Surface Area: 77.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.23
• LOG S: -1.07
• Polar Surface Area: 77.55 Å^2
• Rotatable Bonds: 6