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

• ChemBase ID: 860554
• Molecular Formular: C17H21N7O2
• Molecular Mass: 355.39434
• Monoisotopic Mass: 355.17567295
• SMILES: n1c(n(nc1C)CCCNC(=O)Nc1ccc(c2nc(no2)C)cc1)C
• Canonical SMILES: O=C(Nc1ccc(cc1)c1onc(n1)C)NCCCn1nc(nc1C)C
• InChI: InChI=1S/C17H21N7O2/c1-11-19-13(3)24(22-11)10-4-9-18-17(25)21-15-7-5-14(6-8-15)16-20-12(2)23-26-16/h5-8H,4,9-10H2,1-3H3,(H2,18,21,25)
• InChIKey: AOIPMRDSWPPEEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.86375
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9439245
• LogD (pH = 7.4): 1.9448625
• Log P: 1.944876
• Molar Refractivity: 120.9335 cm^3
• Polarizability: 36.2621 Å^3
• Polar Surface Area: 110.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.23
• LOG S: -2.84
• Polar Surface Area: 110.76 Å^2
• Rotatable Bonds: 6