5-(1H-imidazol-1-ylmethyl)-3-(2-methoxyethyl)-1-(4-methoxyphenyl)-1H-1,2,4-triazole

• ChemBase ID: 819114
• Molecular Formular: C16H19N5O2
• Molecular Mass: 313.35436
• Monoisotopic Mass: 313.15387487
• SMILES: c1(n(nc(n1)CCOC)c1ccc(cc1)OC)Cn1cncc1
• Canonical SMILES: COCCc1nc(n(n1)c1ccc(cc1)OC)Cn1ccnc1
• InChI: InChI=1S/C16H19N5O2/c1-22-10-7-15-18-16(11-20-9-8-17-12-20)21(19-15)13-3-5-14(23-2)6-4-13/h3-6,8-9,12H,7,10-11H2,1-2H3
• InChIKey: UNKMPYXRZZXIPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1H-imidazol-1-ylmethyl)-3-(2-methoxyethyl)-1-(4-methoxyphenyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 5-(imidazol-1-ylmethyl)-3-(2-methoxyethyl)-1-(4-methoxyphenyl)-1,2,4-triazole
• Synonyms: 5-(1H-imidazol-1-ylmethyl)-3-(2-methoxyethyl)-1-(4-methoxyphenyl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.9041277
• LogD (pH = 7.4): 1.4767047
• Log P: 1.5438827
• Molar Refractivity: 87.6253 cm^3
• Polarizability: 33.34678 Å^3
• Polar Surface Area: 66.99 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.47
• LOG S: -2.74
• Polar Surface Area: 66.99 Å^2
• Rotatable Bonds: 7