7-methoxy-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]-1,2,3,4-tetrahydronaphthalen-2-amine

• ChemBase ID: 585302
• Molecular Formular: C17H24N4O
• Molecular Mass: 300.39866
• Monoisotopic Mass: 300.19501141
• SMILES: c1(n(cnn1)CCC)CNC1Cc2c(ccc(c2)OC)CC1
• Canonical SMILES: CCCn1cnnc1CNC1CCc2c(C1)cc(cc2)OC
• InChI: InChI=1S/C17H24N4O/c1-3-8-21-12-19-20-17(21)11-18-15-6-4-13-5-7-16(22-2)10-14(13)9-15/h5,7,10,12,15,18H,3-4,6,8-9,11H2,1-2H3
• InChIKey: ZPVCPDLZYUCPAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]-1,2,3,4-tetrahydronaphthalen-2-amine
• IUPAC Traditional name: 7-methoxy-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]-1,2,3,4-tetrahydronaphthalen-2-amine
• Synonyms: (7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.41707742
• LogD (pH = 7.4): 1.3164803
• Log P: 2.0285332
• Molar Refractivity: 89.3849 cm^3
• Polarizability: 33.664932 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: 1.66
• LOG S: -1.8
• Polar Surface Area: 51.97 Å^2
• Rotatable Bonds: 6