(1S)-2-cyclohexyl-1-[3-(2-methoxyethyl)-1-propyl-1H-1,2,4-triazol-5-yl]ethan-1-amine

• ChemBase ID: 752558
• Molecular Formular: C16H30N4O
• Molecular Mass: 294.4356
• Monoisotopic Mass: 294.2419616
• SMILES: c1(nc(nn1CCC)CCOC)[C@H](CC1CCCCC1)N
• Canonical SMILES: CCCn1nc(nc1[C@H](CC1CCCCC1)N)CCOC
• InChI: InChI=1S/C16H30N4O/c1-3-10-20-16(18-15(19-20)9-11-21-2)14(17)12-13-7-5-4-6-8-13/h13-14H,3-12,17H2,1-2H3/t14-/m0/s1
• InChIKey: MAPCJWIOVKXIDA-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-2-cyclohexyl-1-[3-(2-methoxyethyl)-1-propyl-1H-1,2,4-triazol-5-yl]ethan-1-amine
• IUPAC Traditional name: (1S)-2-cyclohexyl-1-[5-(2-methoxyethyl)-2-propyl-1,2,4-triazol-3-yl]ethanamine
• Synonyms: (1S)-2-cyclohexyl-1-[3-(2-methoxyethyl)-1-propyl-1H-1,2,4-triazol-5-yl]ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.20500097
• LogD (pH = 7.4): 1.9222531
• Log P: 2.824028
• Molar Refractivity: 97.154 cm^3
• Polarizability: 33.361595 Å^3
• Polar Surface Area: 65.96 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.91
• LOG S: -2.83
• Polar Surface Area: 65.96 Å^2
• Rotatable Bonds: 8