3,3,5,5-tetramethyl-N-{1-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]ethyl}cyclohexan-1-amine

• ChemBase ID: 369141
• Molecular Formular: C17H32N4
• Molecular Mass: 292.46278
• Monoisotopic Mass: 292.26269704
• SMILES: c1(n(cnn1)C(C)C)C(NC1CC(CC(C1)(C)C)(C)C)C
• Canonical SMILES: CC(c1nncn1C(C)C)NC1CC(C)(C)CC(C1)(C)C
• InChI: InChI=1S/C17H32N4/c1-12(2)21-11-18-20-15(21)13(3)19-14-8-16(4,5)10-17(6,7)9-14/h11-14,19H,8-10H2,1-7H3
• InChIKey: FDYRSMCZNDBFLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,5,5-tetramethyl-N-{1-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]ethyl}cyclohexan-1-amine
• IUPAC Traditional name: N-[1-(4-isopropyl-1,2,4-triazol-3-yl)ethyl]-3,3,5,5-tetramethylcyclohexan-1-amine
• Synonyms: N-[1-(4-isopropyl-4H-1,2,4-triazol-3-yl)ethyl]-3,3,5,5-tetramethylcyclohexanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3420114
• LogD (pH = 7.4): 2.0452814
• Log P: 3.0650656
• Molar Refractivity: 89.4236 cm^3
• Polarizability: 34.608917 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.39
• LOG S: -3.22
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 4