(2-methoxyethyl)(thiophen-2-ylmethyl){[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}amine

• ChemBase ID: 786775
• Molecular Formular: C17H20N4OS
• Molecular Mass: 328.4319
• Monoisotopic Mass: 328.13578228
• SMILES: n1(ncnc1)c1ccc(CN(Cc2sccc2)CCOC)cc1
• Canonical SMILES: COCCN(Cc1cccs1)Cc1ccc(cc1)n1cncn1
• InChI: InChI=1S/C17H20N4OS/c1-22-9-8-20(12-17-3-2-10-23-17)11-15-4-6-16(7-5-15)21-14-18-13-19-21/h2-7,10,13-14H,8-9,11-12H2,1H3
• InChIKey: VWJYJNIZEGOSKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-methoxyethyl)(thiophen-2-ylmethyl){[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}amine
• IUPAC Traditional name: (2-methoxyethyl)(thiophen-2-ylmethyl){[4-(1,2,4-triazol-1-yl)phenyl]methyl}amine
• Synonyms: (2-methoxyethyl)(2-thienylmethyl)[4-(1H-1,2,4-triazol-1-yl)benzyl]amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.14780681
• LogD (pH = 7.4): 1.9167005
• Log P: 2.9043205
• Molar Refractivity: 94.6825 cm^3
• Polarizability: 36.185562 Å^3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.0
• LOG S: -3.15
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 8