2-(pyridin-3-yloxy)-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]acetamide

• ChemBase ID: 742538
• Molecular Formular: C15H19N5O2
• Molecular Mass: 301.34366
• Monoisotopic Mass: 301.15387487
• SMILES: n1(cnnc1)[C@@H]1CC[C@@H](NC(=O)COc2cnccc2)CC1
• Canonical SMILES: O=C(N[C@@H]1CC[C@H](CC1)n1cnnc1)COc1cccnc1
• InChI: InChI=1S/C15H19N5O2/c21-15(9-22-14-2-1-7-16-8-14)19-12-3-5-13(6-4-12)20-10-17-18-11-20/h1-2,7-8,10-13H,3-6,9H2,(H,19,21)/t12-,13-
• InChIKey: PZLXBCOLLLSKCD-JOCQHMNTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-3-yloxy)-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]acetamide
• IUPAC Traditional name: 2-(pyridin-3-yloxy)-N-[(1r,4r)-4-(1,2,4-triazol-4-yl)cyclohexyl]acetamide
• Synonyms: 2-(pyridin-3-yloxy)-N-[trans-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]acetamide

CALCULATED PROPERTIES

JChem

• Log P: -0.45825183
• Molar Refractivity: 81.7159 cm^3
• Polarizability: 30.806578 Å^3
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.479518
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.52417743
• LogD (pH = 7.4): -0.45916355

供应商提供(Chembridge)

• Log P: 0.17
• LOG S: -2.85
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 1