3-(1-ethyl-1H-1,2,4-triazol-3-yl)-1-[(4-methoxyphenyl)methyl]-1-methylurea

• ChemBase ID: 520866
• Molecular Formular: C14H19N5O2
• Molecular Mass: 289.33296
• Monoisotopic Mass: 289.15387487
• SMILES: c1(ncn(n1)CC)NC(=O)N(Cc1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)Nc1ncn(n1)CC)C
• InChI: InChI=1S/C14H19N5O2/c1-4-19-10-15-13(17-19)16-14(20)18(2)9-11-5-7-12(21-3)8-6-11/h5-8,10H,4,9H2,1-3H3,(H,16,17,20)
• InChIKey: UQSCXNHNMWADME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-ethyl-1H-1,2,4-triazol-3-yl)-1-[(4-methoxyphenyl)methyl]-1-methylurea
• IUPAC Traditional name: 3-(1-ethyl-1,2,4-triazol-3-yl)-1-[(4-methoxyphenyl)methyl]-1-methylurea
• Synonyms: N'-(1-ethyl-1H-1,2,4-triazol-3-yl)-N-(4-methoxybenzyl)-N-methylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.64163
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6684986
• LogD (pH = 7.4): 1.6684754
• Log P: 1.668499
• Molar Refractivity: 93.239 cm^3
• Polarizability: 29.857914 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.73
• LOG S: -2.79
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 5