N-(1-butyl-1H-1,2,3,4-tetrazol-5-yl)-2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidine-1-carboxamide

• ChemBase ID: 664597
• Molecular Formular: C13H20N8O2
• Molecular Mass: 320.3503
• Monoisotopic Mass: 320.17092192
• SMILES: c1(n(nnn1)CCCC)NC(=O)N1C(c2nonc2C)CCC1
• Canonical SMILES: CCCCn1nnnc1NC(=O)N1CCCC1c1nonc1C
• InChI: InChI=1S/C13H20N8O2/c1-3-4-8-21-12(15-18-19-21)14-13(22)20-7-5-6-10(20)11-9(2)16-23-17-11/h10H,3-8H2,1-2H3,(H,14,15,19,22)
• InChIKey: OPLPZJSPTGKKKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-butyl-1H-1,2,3,4-tetrazol-5-yl)-2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidine-1-carboxamide
• IUPAC Traditional name: N-(1-butyl-1,2,3,4-tetrazol-5-yl)-2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidine-1-carboxamide
• Synonyms: N-(1-butyl-1H-tetrazol-5-yl)-2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.735156
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.85605186
• LogD (pH = 7.4): 0.8376673
• Log P: 0.8562919
• Molar Refractivity: 96.5534 cm^3
• Polarizability: 30.15189 Å^3
• Polar Surface Area: 114.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.19
• LOG S: -2.55
• Polar Surface Area: 114.86 Å^2
• Rotatable Bonds: 5