1-benzyl-3-(cyclohex-1-en-1-yl)-N,N-dimethyl-1H-1,2,4-triazol-5-amine

• ChemBase ID: 556623
• Molecular Formular: C17H22N4
• Molecular Mass: 282.38338
• Monoisotopic Mass: 282.18444672
• SMILES: n1c(n(nc1C1=CCCCC1)Cc1ccccc1)N(C)C
• Canonical SMILES: CN(c1nc(nn1Cc1ccccc1)C1=CCCCC1)C
• InChI: InChI=1S/C17H22N4/c1-20(2)17-18-16(15-11-7-4-8-12-15)19-21(17)13-14-9-5-3-6-10-14/h3,5-6,9-11H,4,7-8,12-13H2,1-2H3
• InChIKey: YWAYDOZIULGABI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-3-(cyclohex-1-en-1-yl)-N,N-dimethyl-1H-1,2,4-triazol-5-amine
• IUPAC Traditional name: 2-benzyl-5-(cyclohex-1-en-1-yl)-N,N-dimethyl-1,2,4-triazol-3-amine
• Synonyms: 1-benzyl-3-cyclohex-1-en-1-yl-N,N-dimethyl-1H-1,2,4-triazol-5-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.911547
• LogD (pH = 7.4): 4.9116488
• Log P: 4.9116497
• Molar Refractivity: 99.3525 cm^3
• Polarizability: 32.58649 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.45
• LOG S: -4.21
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 4