[1-(1-methyl-1H-1,2,4-triazol-5-yl)propyl]({[3-(prop-2-en-1-yl)-4-(propan-2-yloxy)phenyl]methyl})amine

• ChemBase ID: 788458
• Molecular Formular: C19H28N4O
• Molecular Mass: 328.45182
• Monoisotopic Mass: 328.22631154
• SMILES: c1(ncnn1C)C(NCc1cc(c(OC(C)C)cc1)CC=C)CC
• Canonical SMILES: C=CCc1cc(CNC(c2ncnn2C)CC)ccc1OC(C)C
• InChI: InChI=1S/C19H28N4O/c1-6-8-16-11-15(9-10-18(16)24-14(3)4)12-20-17(7-2)19-21-13-22-23(19)5/h6,9-11,13-14,17,20H,1,7-8,12H2,2-5H3
• InChIKey: PHZOAITZNJBGCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(1-methyl-1H-1,2,4-triazol-5-yl)propyl]({[3-(prop-2-en-1-yl)-4-(propan-2-yloxy)phenyl]methyl})amine
• IUPAC Traditional name: {[4-isopropoxy-3-(prop-2-en-1-yl)phenyl]methyl}[1-(2-methyl-1,2,4-triazol-3-yl)propyl]amine
• Synonyms: (3-allyl-4-isopropoxybenzyl)[1-(1-methyl-1H-1,2,4-triazol-5-yl)propyl]amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.159974
• LogD (pH = 7.4): 3.65567
• Log P: 3.8761437
• Molar Refractivity: 110.2589 cm^3
• Polarizability: 37.985764 Å^3
• Polar Surface Area: 51.97 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.94
• LOG S: -3.1
• Polar Surface Area: 51.97 Å^2
• Rotatable Bonds: 9