(cyclohex-1-en-1-ylmethyl)[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]amine

• ChemBase ID: 682201
• Molecular Formular: C12H20N4
• Molecular Mass: 220.314
• Monoisotopic Mass: 220.16879666
• SMILES: n1cnn(c1)CC(NCC1=CCCCC1)C
• Canonical SMILES: CC(Cn1cncn1)NCC1=CCCCC1
• InChI: InChI=1S/C12H20N4/c1-11(8-16-10-13-9-15-16)14-7-12-5-3-2-4-6-12/h5,9-11,14H,2-4,6-8H2,1H3
• InChIKey: JVQAKVHOWMLMEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (cyclohex-1-en-1-ylmethyl)[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]amine
• IUPAC Traditional name: (cyclohex-1-en-1-ylmethyl)[1-(1,2,4-triazol-1-yl)propan-2-yl]amine
• Synonyms: (cyclohex-1-en-1-ylmethyl)[1-methyl-2-(1H-1,2,4-triazol-1-yl)ethyl]amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5935854
• LogD (pH = 7.4): -0.3822132
• Log P: 1.5534154
• Molar Refractivity: 77.7967 cm^3
• Polarizability: 25.144712 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.69
• LOG S: -1.24
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 5