3-methyl-4-(1-{1-[(2E)-3-phenylprop-2-en-1-yl]-1H-1,2,3-triazole-4-carbonyl}pyrrolidin-2-yl)-1,2,5-oxadiazole

• ChemBase ID: 840105
• Molecular Formular: C19H20N6O2
• Molecular Mass: 364.4011
• Monoisotopic Mass: 364.16477391
• SMILES: c1(C(=O)N2C(c3nonc3C)CCC2)nnn(c1)C/C=C/c1ccccc1
• Canonical SMILES: O=C(N1CCCC1c1nonc1C)c1nnn(c1)C/C=C/c1ccccc1
• InChI: InChI=1S/C19H20N6O2/c1-14-18(22-27-21-14)17-10-6-12-25(17)19(26)16-13-24(23-20-16)11-5-9-15-7-3-2-4-8-15/h2-5,7-9,13,17H,6,10-12H2,1H3/b9-5+
• InChIKey: ROWFTZXHWKINEU-WEVVVXLNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-4-(1-{1-[(2E)-3-phenylprop-2-en-1-yl]-1H-1,2,3-triazole-4-carbonyl}pyrrolidin-2-yl)-1,2,5-oxadiazole
• IUPAC Traditional name: 3-methyl-4-(1-{1-[(2E)-3-phenylprop-2-en-1-yl]-1,2,3-triazole-4-carbonyl}pyrrolidin-2-yl)-1,2,5-oxadiazole
• Synonyms: 3-methyl-4-[1-({1-[(2E)-3-phenyl-2-propen-1-yl]-1H-1,2,3-triazol-4-yl}carbonyl)-2-pyrrolidinyl]-1,2,5-oxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.1823757
• LogD (pH = 7.4): 2.1823757
• Log P: 2.1823757
• Molar Refractivity: 113.0882 cm^3
• Polarizability: 37.19637 Å^3
• Polar Surface Area: 89.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.2
• LOG S: -3.34
• Polar Surface Area: 89.94 Å^2
• Rotatable Bonds: 5