4-(cyclohex-3-en-1-yl)-1-[2-(pyrrolidin-1-yl)ethyl]-1H-1,2,3-triazole

• ChemBase ID: 591460
• Molecular Formular: C14H22N4
• Molecular Mass: 246.35128
• Monoisotopic Mass: 246.18444672
• SMILES: n1nc(cn1CCN1CCCC1)C1CC=CCC1
• Canonical SMILES: C1=CCC(CC1)c1nnn(c1)CCN1CCCC1
• InChI: InChI=1S/C14H22N4/c1-2-6-13(7-3-1)14-12-18(16-15-14)11-10-17-8-4-5-9-17/h1-2,12-13H,3-11H2
• InChIKey: LKGYPNGBVBVDOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(cyclohex-3-en-1-yl)-1-[2-(pyrrolidin-1-yl)ethyl]-1H-1,2,3-triazole
• IUPAC Traditional name: 4-(cyclohex-3-en-1-yl)-1-[2-(pyrrolidin-1-yl)ethyl]-1,2,3-triazole
• Synonyms: 4-cyclohex-3-en-1-yl-1-(2-pyrrolidin-1-ylethyl)-1H-1,2,3-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.7902589
• LogD (pH = 7.4): 0.8670026
• Log P: 2.3276227
• Molar Refractivity: 85.7888 cm^3
• Polarizability: 28.026827 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: 3
• H Donor: 0
• Log P: 2.41
• LOG S: -2.05
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 4