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

• ChemBase ID: 559740
• Molecular Formular: C15H21N5O3
• Molecular Mass: 319.35894
• Monoisotopic Mass: 319.16443956
• SMILES: n1c(nn(c1CC)C)NC(=O)NCc1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1CNC(=O)Nc1nn(c(n1)CC)C)OC
• InChI: InChI=1S/C15H21N5O3/c1-5-13-17-14(19-20(13)2)18-15(21)16-9-10-8-11(22-3)6-7-12(10)23-4/h6-8H,5,9H2,1-4H3,(H2,16,18,19,21)
• InChIKey: WHPPNRNPJYIMIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.6826725
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7539437
• LogD (pH = 7.4): 1.7539228
• Log P: 1.7539443
• Molar Refractivity: 99.1245 cm^3
• Polarizability: 32.32244 Å^3
• Polar Surface Area: 90.3 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: 2.29
• LOG S: -3.49
• Polar Surface Area: 90.3 Å^2
• Rotatable Bonds: 6