1-(2,5-dimethylfuran-3-carbonyl)-4-[4-ethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase ID: 482986
• Molecular Formular: C19H25N7O2
• Molecular Mass: 383.4475
• Monoisotopic Mass: 383.20697308
• SMILES: c1(C(=O)N2CCC(c3n(c(nn3)Cn3ncnc3)CC)CC2)c(oc(c1)C)C
• Canonical SMILES: CCn1c(nnc1Cn1ncnc1)C1CCN(CC1)C(=O)c1cc(oc1C)C
• InChI: InChI=1S/C19H25N7O2/c1-4-26-17(10-25-12-20-11-21-25)22-23-18(26)15-5-7-24(8-6-15)19(27)16-9-13(2)28-14(16)3/h9,11-12,15H,4-8,10H2,1-3H3
• InChIKey: INANOZBNRSGILI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,5-dimethylfuran-3-carbonyl)-4-[4-ethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC Traditional name: 1-(2,5-dimethylfuran-3-carbonyl)-4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• Synonyms: 1-(2,5-dimethyl-3-furoyl)-4-[4-ethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.24354975
• LogD (pH = 7.4): 0.24391103
• Log P: 0.24391563
• Molar Refractivity: 118.8129 cm^3
• Polarizability: 38.5311 Å^3
• Polar Surface Area: 94.87 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: 0.67
• LOG S: -2.57
• Polar Surface Area: 94.87 Å^2
• Rotatable Bonds: 5