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

• ChemBase ID: 336375
• Molecular Formular: C10H15N7O2
• Molecular Mass: 265.2718
• Monoisotopic Mass: 265.12872276
• SMILES: c1(ncn(n1)CC)NC(=O)N(Cc1nonc1C)C
• Canonical SMILES: CCn1cnc(n1)NC(=O)N(Cc1nonc1C)C
• InChI: InChI=1S/C10H15N7O2/c1-4-17-6-11-9(13-17)12-10(18)16(3)5-8-7(2)14-19-15-8/h6H,4-5H2,1-3H3,(H,12,13,18)
• InChIKey: LNLWSOYCMDUBDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.6388
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.37214273
• LogD (pH = 7.4): -0.3721662
• Log P: -0.37214237
• Molar Refractivity: 81.2157 cm^3
• Polarizability: 24.379683 Å^3
• Polar Surface Area: 101.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.06
• LOG S: -2.49
• Polar Surface Area: 101.97 Å^2
• Rotatable Bonds: 4