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

• ChemBase ID: 725135
• Molecular Formular: C16H19N7O2
• Molecular Mass: 341.36776
• Monoisotopic Mass: 341.16002288
• SMILES: n1c(oc(n1)C)c1ccc(NC(=O)NCc2n(cnn2)CCC)cc1
• Canonical SMILES: CCCn1cnnc1CNC(=O)Nc1ccc(cc1)c1nnc(o1)C
• InChI: InChI=1S/C16H19N7O2/c1-3-8-23-10-18-21-14(23)9-17-16(24)19-13-6-4-12(5-7-13)15-22-20-11(2)25-15/h4-7,10H,3,8-9H2,1-2H3,(H2,17,19,24)
• InChIKey: VILYOPMPEHJLAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -3.22
• Polar Surface Area: 110.76 Å^2
• Rotatable Bonds: 6
• H Acceptors: 6
• H Donor: 2
• Log P: 0.26

JChem

• Molar Refractivity: 106.2422 cm^3
• Polarizability: 34.512527 Å^3
• Polar Surface Area: 110.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 12.853474
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.051967096
• LogD (pH = 7.4): 0.052082777
• Log P: 0.05208572