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

• ChemBase ID: 573438
• Molecular Formular: C13H18N4O
• Molecular Mass: 246.30822
• Monoisotopic Mass: 246.14806122
• SMILES: n1(ncnc1)c1c(CNC(COC)C)cccc1
• Canonical SMILES: COCC(NCc1ccccc1n1cncn1)C
• InChI: InChI=1S/C13H18N4O/c1-11(8-18-2)15-7-12-5-3-4-6-13(12)17-10-14-9-16-17/h3-6,9-11,15H,7-8H2,1-2H3
• InChIKey: ZXXDZSVRCVQGKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-methoxypropan-2-yl)({[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl})amine
• IUPAC Traditional name: (1-methoxypropan-2-yl)({[2-(1,2,4-triazol-1-yl)phenyl]methyl})amine
• Synonyms: (2-methoxy-1-methylethyl)[2-(1H-1,2,4-triazol-1-yl)benzyl]amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8092903
• LogD (pH = 7.4): -0.48139113
• Log P: 1.300493
• Molar Refractivity: 72.3041 cm^3
• Polarizability: 27.946856 Å^3
• Polar Surface Area: 51.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.41
• LOG S: -1.19
• Polar Surface Area: 51.97 Å^2
• Rotatable Bonds: 6