3-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)-1-[(4-methoxyphenyl)methyl]urea

• ChemBase ID: 430193
• Molecular Formular: C14H19N5O2
• Molecular Mass: 289.33296
• Monoisotopic Mass: 289.15387487
• SMILES: n1c(nn(c1CC)C)NC(=O)NCc1ccc(cc1)OC
• Canonical SMILES: CCc1nc(nn1C)NC(=O)NCc1ccc(cc1)OC
• InChI: InChI=1S/C14H19N5O2/c1-4-12-16-13(18-19(12)2)17-14(20)15-9-10-5-7-11(21-3)8-6-10/h5-8H,4,9H2,1-3H3,(H2,15,17,18,20)
• InChIKey: XSBFSQAVPNTYTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.682825
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.911615
• LogD (pH = 7.4): 1.911594
• Log P: 1.9116156
• Molar Refractivity: 92.6613 cm^3
• Polarizability: 29.780993 Å^3
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.21
• LOG S: -3.19
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 5