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

• ChemBase ID: 679045
• Molecular Formular: C15H22N6O2
• Molecular Mass: 318.37418
• Monoisotopic Mass: 318.18042397
• SMILES: n1(c(nnc1C1CCN(C(=O)CO)CC1)Cn1cncc1)CC
• Canonical SMILES: OCC(=O)N1CCC(CC1)c1nnc(n1CC)Cn1cncc1
• InChI: InChI=1S/C15H22N6O2/c1-2-21-13(9-19-8-5-16-11-19)17-18-15(21)12-3-6-20(7-4-12)14(23)10-22/h5,8,11-12,22H,2-4,6-7,9-10H2,1H3
• InChIKey: ZYYQVLMIZXGATI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.632835
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.1284769
• LogD (pH = 7.4): -1.6637188
• Log P: -1.6030093
• Molar Refractivity: 86.8058 cm^3
• Polarizability: 32.09165 Å^3
• Polar Surface Area: 89.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.91
• LOG S: -2.06
• Polar Surface Area: 89.07 Å^2
• Rotatable Bonds: 5