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

• ChemBase ID: 699844
• Molecular Formular: C18H26N6O2
• Molecular Mass: 358.43804
• Monoisotopic Mass: 358.2117241
• SMILES: n1(c(nnc1C1CCN(C(=O)COCC)CC1)Cn1cncc1)C1CC1
• Canonical SMILES: CCOCC(=O)N1CCC(CC1)c1nnc(n1C1CC1)Cn1cncc1
• InChI: InChI=1S/C18H26N6O2/c1-2-26-12-17(25)23-8-5-14(6-9-23)18-21-20-16(24(18)15-3-4-15)11-22-10-7-19-13-22/h7,10,13-15H,2-6,8-9,11-12H2,1H3
• InChIKey: CLLFTTVVXPCHGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-ethoxyethan-1-one
• IUPAC Traditional name: 1-{4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-2-ethoxyethanone
• Synonyms: 4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(ethoxyacetyl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.82413
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.0197731
• LogD (pH = 7.4): -0.55502725
• Log P: -0.49431834
• Molar Refractivity: 98.7682 cm^3
• Polarizability: 36.94069 Å^3
• Polar Surface Area: 78.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.29
• LOG S: -2.88
• Polar Surface Area: 78.07 Å^2
• Rotatable Bonds: 7