3-(1-{[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}pyrrolidin-2-yl)-4-methyl-1,2,5-oxadiazole

• ChemBase ID: 708386
• Molecular Formular: C16H20N6O2
• Molecular Mass: 328.369
• Monoisotopic Mass: 328.16477391
• SMILES: c1(c2n(c(cc2)C)C)nnc(o1)CN1C(c2nonc2C)CCC1
• Canonical SMILES: Cc1nonc1C1CCCN1Cc1nnc(o1)c1ccc(n1C)C
• InChI: InChI=1S/C16H20N6O2/c1-10-6-7-13(21(10)3)16-18-17-14(23-16)9-22-8-4-5-12(22)15-11(2)19-24-20-15/h6-7,12H,4-5,8-9H2,1-3H3
• InChIKey: MGBSCPUZRIZPTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-{[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}pyrrolidin-2-yl)-4-methyl-1,2,5-oxadiazole
• IUPAC Traditional name: 3-(1-{[5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}pyrrolidin-2-yl)-4-methyl-1,2,5-oxadiazole
• Synonyms: 3-(1-{[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}pyrrolidin-2-yl)-4-methyl-1,2,5-oxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.023344975
• LogD (pH = 7.4): 0.5457829
• Log P: 0.56105584
• Molar Refractivity: 100.9764 cm^3
• Polarizability: 33.461285 Å^3
• Polar Surface Area: 86.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 0.88
• LOG S: -1.33
• Polar Surface Area: 86.01 Å^2
• Rotatable Bonds: 4