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

• ChemBase ID: 859760
• Molecular Formular: C20H26N6O2
• Molecular Mass: 382.45944
• Monoisotopic Mass: 382.2117241
• SMILES: c1(C(=O)N2CCC(c3n(c(nn3)Cn3cncc3)CC)CC2)c(oc(c1)C)C
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)c1cc(oc1C)C)Cn1cncc1
• InChI: InChI=1S/C20H26N6O2/c1-4-26-18(12-24-10-7-21-13-24)22-23-19(26)16-5-8-25(9-6-16)20(27)17-11-14(2)28-15(17)3/h7,10-11,13,16H,4-6,8-9,12H2,1-3H3
• InChIKey: KFXHCEMHLLAPOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.08231373
• LogD (pH = 7.4): 0.54707205
• Log P: 0.6077813
• Molar Refractivity: 108.5869 cm^3
• Polarizability: 39.385265 Å^3
• Polar Surface Area: 81.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.32
• LOG S: -3.12
• Polar Surface Area: 81.98 Å^2
• Rotatable Bonds: 5