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

• ChemBase ID: 321959
• Molecular Formular: C19H25N7O2
• Molecular Mass: 383.4475
• Monoisotopic Mass: 383.20697308
• SMILES: n1(c(nnc1C1CCN(C(=O)Cc2onc(c2)C)CC1)Cn1cncc1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)Cc1onc(c1)C)Cn1cncc1
• InChI: InChI=1S/C19H25N7O2/c1-3-26-17(12-24-9-6-20-13-24)21-22-19(26)15-4-7-25(8-5-15)18(27)11-16-10-14(2)23-28-16/h6,9-10,13,15H,3-5,7-8,11-12H2,1-2H3
• InChIKey: NKCWFIRLRLGHMT-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-(3-methyl-1,2-oxazol-5-yl)ethan-1-one
• IUPAC Traditional name: 1-{4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-2-(3-methyl-1,2-oxazol-5-yl)ethanone
• Synonyms: 4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(3-methylisoxazol-5-yl)acetyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.0609771
• LogD (pH = 7.4): -0.5962141
• Log P: -0.5355048
• Molar Refractivity: 105.7365 cm^3
• Polarizability: 38.809128 Å^3
• Polar Surface Area: 94.87 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: -0.08
• LOG S: -3.24
• Polar Surface Area: 94.87 Å^2
• Rotatable Bonds: 6