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

• ChemBase ID: 841996
• Molecular Formular: C17H23N5O2
• Molecular Mass: 329.39682
• Monoisotopic Mass: 329.185175
• SMILES: n1(c2cc(NC(=O)N(CCCC3OCCC3)C)ccc2)cnnc1
• Canonical SMILES: O=C(N(CCCC1CCCO1)C)Nc1cccc(c1)n1cnnc1
• InChI: InChI=1S/C17H23N5O2/c1-21(9-3-7-16-8-4-10-24-16)17(23)20-14-5-2-6-15(11-14)22-12-18-19-13-22/h2,5-6,11-13,16H,3-4,7-10H2,1H3,(H,20,23)
• InChIKey: HTHUGTGWIKFKRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.245064
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1232513
• LogD (pH = 7.4): 1.1233847
• Log P: 1.1233871
• Molar Refractivity: 105.3204 cm^3
• Polarizability: 35.407265 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.85
• LOG S: -2.33
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 6