3-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-1-{3-[(2-methylprop-2-en-1-yl)oxy]phenyl}urea

• ChemBase ID: 402010
• Molecular Formular: C19H27N5O2
• Molecular Mass: 357.44998
• Monoisotopic Mass: 357.21647513
• SMILES: c1(ncnn1C)C(NC(=O)Nc1cc(OCC(=C)C)ccc1)CC(C)C
• Canonical SMILES: CC(CC(c1ncnn1C)NC(=O)Nc1cccc(c1)OCC(=C)C)C
• InChI: InChI=1S/C19H27N5O2/c1-13(2)9-17(18-20-12-21-24(18)5)23-19(25)22-15-7-6-8-16(10-15)26-11-14(3)4/h6-8,10,12-13,17H,3,9,11H2,1-2,4-5H3,(H2,22,23,25)
• InChIKey: DNGJYCICDCQLSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-1-{3-[(2-methylprop-2-en-1-yl)oxy]phenyl}urea
• IUPAC Traditional name: 3-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-1-{3-[(2-methylprop-2-en-1-yl)oxy]phenyl}urea
• Synonyms: N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-N'-{3-[(2-methylprop-2-en-1-yl)oxy]phenyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.089977
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.27984
• LogD (pH = 7.4): 3.2798796
• Log P: 3.279881
• Molar Refractivity: 114.5869 cm^3
• Polarizability: 38.793007 Å^3
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.75
• LOG S: -5.01
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 8