1-[(1-benzyl-1H-imidazol-2-yl)methyl]-4-(cyclohex-3-en-1-yl)-1H-1,2,3-triazole

• ChemBase ID: 641929
• Molecular Formular: C19H21N5
• Molecular Mass: 319.40354
• Monoisotopic Mass: 319.1796957
• SMILES: n1nc(cn1Cc1n(ccn1)Cc1ccccc1)C1CC=CCC1
• Canonical SMILES: C1=CCC(CC1)c1nnn(c1)Cc1nccn1Cc1ccccc1
• InChI: InChI=1S/C19H21N5/c1-3-7-16(8-4-1)13-23-12-11-20-19(23)15-24-14-18(21-22-24)17-9-5-2-6-10-17/h1-5,7-8,11-12,14,17H,6,9-10,13,15H2
• InChIKey: GFJUJEHPNCLOJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-benzyl-1H-imidazol-2-yl)methyl]-4-(cyclohex-3-en-1-yl)-1H-1,2,3-triazole
• IUPAC Traditional name: 1-[(1-benzylimidazol-2-yl)methyl]-4-(cyclohex-3-en-1-yl)-1,2,3-triazole
• Synonyms: 1-[(1-benzyl-1H-imidazol-2-yl)methyl]-4-cyclohex-3-en-1-yl-1H-1,2,3-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7963758
• LogD (pH = 7.4): 3.4918509
• Log P: 3.5304995
• Molar Refractivity: 106.6324 cm^3
• Polarizability: 35.786526 Å^3
• Polar Surface Area: 48.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.19
• LOG S: -4.25
• Polar Surface Area: 48.53 Å^2
• Rotatable Bonds: 5