3-{2-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]ethyl}-1-[3-(1H-1,2,4-triazol-1-yl)phenyl]urea

• ChemBase ID: 602149
• Molecular Formular: C16H20N8O
• Molecular Mass: 340.383
• Monoisotopic Mass: 340.1760073
• SMILES: n1(c(nnc1)CCNC(=O)Nc1cc(n2ncnc2)ccc1)C(C)C
• Canonical SMILES: O=C(Nc1cccc(c1)n1cncn1)NCCc1nncn1C(C)C
• InChI: InChI=1S/C16H20N8O/c1-12(2)23-11-19-22-15(23)6-7-18-16(25)21-13-4-3-5-14(8-13)24-10-17-9-20-24/h3-5,8-12H,6-7H2,1-2H3,(H2,18,21,25)
• InChIKey: KQADYIVUWMYKOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]ethyl}-1-[3-(1H-1,2,4-triazol-1-yl)phenyl]urea
• IUPAC Traditional name: 3-[2-(4-isopropyl-1,2,4-triazol-3-yl)ethyl]-1-[3-(1,2,4-triazol-1-yl)phenyl]urea
• Synonyms: N-[2-(4-isopropyl-4H-1,2,4-triazol-3-yl)ethyl]-N'-[3-(1H-1,2,4-triazol-1-yl)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.320819
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.45292407
• LogD (pH = 7.4): 0.45317158
• Log P: 0.45317525
• Molar Refractivity: 97.9043 cm^3
• Polarizability: 35.37187 Å^3
• Polar Surface Area: 102.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.58
• LOG S: -2.18
• Polar Surface Area: 102.55 Å^2
• Rotatable Bonds: 6