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

• ChemBase ID: 849163
• Molecular Formular: C17H25N7O2
• Molecular Mass: 359.4261
• Monoisotopic Mass: 359.20697308
• SMILES: c1(n(c(nn1)C1CCN(C(=O)COCC)CC1)C1CC1)Cn1ncnc1
• Canonical SMILES: CCOCC(=O)N1CCC(CC1)c1nnc(n1C1CC1)Cn1cncn1
• InChI: InChI=1S/C17H25N7O2/c1-2-26-10-16(25)22-7-5-13(6-8-22)17-21-20-15(24(17)14-3-4-14)9-23-12-18-11-19-23/h11-14H,2-10H2,1H3
• InChIKey: GEUJEYNEFSYBQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.82413
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.8585409
• LogD (pH = 7.4): -0.85818845
• Log P: -0.858184
• Molar Refractivity: 108.9942 cm^3
• Polarizability: 36.0883 Å^3
• Polar Surface Area: 90.96 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.94
• LOG S: -2.33
• Polar Surface Area: 90.96 Å^2
• Rotatable Bonds: 7