1-(piperidin-3-ylmethyl)-N-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 335758
• Molecular Formular: C15H23N7O2
• Molecular Mass: 333.38882
• Monoisotopic Mass: 333.19132301
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)NCc1nc(no1)C(C)C
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCNC1)NCc1onc(n1)C(C)C
• InChI: InChI=1S/C15H23N7O2/c1-10(2)14-18-13(24-20-14)7-17-15(23)12-9-22(21-19-12)8-11-4-3-5-16-6-11/h9-11,16H,3-8H2,1-2H3,(H,17,23)
• InChIKey: IAHVRHWWTGEWCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(piperidin-3-ylmethyl)-N-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-1-(piperidin-3-ylmethyl)-1,2,3-triazole-4-carboxamide
• Synonyms: N-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.334185
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.631323
• LogD (pH = 7.4): -2.073504
• Log P: 0.47900048
• Molar Refractivity: 100.1786 cm^3
• Polarizability: 32.960377 Å^3
• Polar Surface Area: 110.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -0.53
• LOG S: -2.49
• Polar Surface Area: 110.76 Å^2
• Rotatable Bonds: 6