3-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]-1-[2-(2-methoxyethoxy)phenyl]urea

• ChemBase ID: 741515
• Molecular Formular: C13H18N6O3
• Molecular Mass: 306.32042
• Monoisotopic Mass: 306.14403847
• SMILES: n1c([nH]nc1CNC(=O)Nc1c(OCCOC)cccc1)N
• Canonical SMILES: COCCOc1ccccc1NC(=O)NCc1n[nH]c(n1)N
• InChI: InChI=1S/C13H18N6O3/c1-21-6-7-22-10-5-3-2-4-9(10)16-13(20)15-8-11-17-12(14)19-18-11/h2-5H,6-8H2,1H3,(H2,15,16,20)(H3,14,17,18,19)
• InChIKey: CPNBAQVDUPXASH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.367349
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 0.70477104
• LogD (pH = 7.4): 0.6776024
• Log P: 0.72095567
• Molar Refractivity: 83.1596 cm^3
• Polarizability: 29.983995 Å^3
• Polar Surface Area: 127.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: -0.4
• LOG S: -2.4
• Polar Surface Area: 127.18 Å^2
• Rotatable Bonds: 7