1-ethyl-1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3-(1-propyl-1H-1,2,3-triazol-4-yl)urea

• ChemBase ID: 339845
• Molecular Formular: C13H21N7O2
• Molecular Mass: 307.35154
• Monoisotopic Mass: 307.17567295
• SMILES: c1(nnn(c1)CCC)NC(=O)N(Cc1nnc(o1)CC)CC
• Canonical SMILES: CCCn1nnc(c1)NC(=O)N(Cc1nnc(o1)CC)CC
• InChI: InChI=1S/C13H21N7O2/c1-4-7-20-8-10(15-18-20)14-13(21)19(6-3)9-12-17-16-11(5-2)22-12/h8H,4-7,9H2,1-3H3,(H,14,21)
• InChIKey: SWDVQAJXADXHDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3-(1-propyl-1H-1,2,3-triazol-4-yl)urea
• IUPAC Traditional name: 1-ethyl-1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3-(1-propyl-1,2,3-triazol-4-yl)urea
• Synonyms: N-ethyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N'-(1-propyl-1H-1,2,3-triazol-4-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.855133
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8050207
• LogD (pH = 7.4): 0.80487806
• Log P: 0.8050227
• Molar Refractivity: 94.919 cm^3
• Polarizability: 29.839468 Å^3
• Polar Surface Area: 101.97 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.19
• LOG S: -2.91
• Polar Surface Area: 101.97 Å^2
• Rotatable Bonds: 7