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

• ChemBase ID: 518073
• Molecular Formular: C16H19N5O2
• Molecular Mass: 313.35436
• Monoisotopic Mass: 313.15387487
• SMILES: c1(ncnn1CC)C(NC(=O)Nc1cc2cc(oc2cc1)C)C
• Canonical SMILES: CCn1ncnc1C(NC(=O)Nc1ccc2c(c1)cc(o2)C)C
• InChI: InChI=1S/C16H19N5O2/c1-4-21-15(17-9-18-21)11(3)19-16(22)20-13-5-6-14-12(8-13)7-10(2)23-14/h5-9,11H,4H2,1-3H3,(H2,19,20,22)
• InChIKey: QJSSKYWIBIKFFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.245728
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9242846
• LogD (pH = 7.4): 1.9243225
• Log P: 1.9243237
• Molar Refractivity: 99.7448 cm^3
• Polarizability: 33.447163 Å^3
• Polar Surface Area: 84.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.16
• LOG S: -3.33
• Polar Surface Area: 84.98 Å^2
• Rotatable Bonds: 4