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

• ChemBase ID: 596044
• Molecular Formular: C19H28N6O
• Molecular Mass: 356.46522
• Monoisotopic Mass: 356.23245955
• SMILES: n1(c(nnc1C1CCN(C(=O)CC2CCC2)CC1)Cn1cncc1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)CC1CCC1)Cn1cncc1
• InChI: InChI=1S/C19H28N6O/c1-2-25-17(13-23-11-8-20-14-23)21-22-19(25)16-6-9-24(10-7-16)18(26)12-15-4-3-5-15/h8,11,14-16H,2-7,9-10,12-13H2,1H3
• InChIKey: RIZDXROTMDAZNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclobutyl-1-{4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-cyclobutyl-1-{4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}ethanone
• Synonyms: 1-(cyclobutylacetyl)-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): 0.101737134
• LogD (pH = 7.4): 0.56649584
• Log P: 0.627205
• Molar Refractivity: 101.6789 cm^3
• Polarizability: 38.058098 Å^3
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.35
• LOG S: -2.95
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 6