5-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]-N-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]pyridin-2-amine

• ChemBase ID: 761464
• Molecular Formular: C20H21N7O
• Molecular Mass: 375.42704
• Monoisotopic Mass: 375.18075833
• SMILES: n1c(onc1CCc1ccccc1)c1cnc(NC(Cn2ncnc2)C)cc1
• Canonical SMILES: CC(Cn1cncn1)Nc1ccc(cn1)c1onc(n1)CCc1ccccc1
• InChI: InChI=1S/C20H21N7O/c1-15(12-27-14-21-13-23-27)24-18-10-8-17(11-22-18)20-25-19(26-28-20)9-7-16-5-3-2-4-6-16/h2-6,8,10-11,13-15H,7,9,12H2,1H3,(H,22,24)
• InChIKey: UBVVAVXEPXWVLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]-N-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]pyridin-2-amine
• IUPAC Traditional name: 5-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]pyridin-2-amine
• Synonyms: N-[1-methyl-2-(1H-1,2,4-triazol-1-yl)ethyl]-5-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]-2-pyridinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.373878
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.2108674
• LogD (pH = 7.4): 3.3229775
• Log P: 3.3246214
• Molar Refractivity: 130.6587 cm^3
• Polarizability: 40.046944 Å^3
• Polar Surface Area: 94.55 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.95
• LOG S: -5.44
• Polar Surface Area: 94.55 Å^2
• Rotatable Bonds: 8