1-(1-benzylpyrrolidin-3-yl)-4-(1-propyl-1H-imidazol-2-yl)-1H-1,2,3-triazole

• ChemBase ID: 630985
• Molecular Formular: C19H24N6
• Molecular Mass: 336.43406
• Monoisotopic Mass: 336.2062448
• SMILES: c1(nnn(c1)C1CN(CC1)Cc1ccccc1)c1n(ccn1)CCC
• Canonical SMILES: CCCn1ccnc1c1nnn(c1)C1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C19H24N6/c1-2-10-24-12-9-20-19(24)18-15-25(22-21-18)17-8-11-23(14-17)13-16-6-4-3-5-7-16/h3-7,9,12,15,17H,2,8,10-11,13-14H2,1H3
• InChIKey: JUHCBYFCJSDNNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-benzylpyrrolidin-3-yl)-4-(1-propyl-1H-imidazol-2-yl)-1H-1,2,3-triazole
• IUPAC Traditional name: 1-(1-benzylpyrrolidin-3-yl)-4-(1-propylimidazol-2-yl)-1,2,3-triazole
• Synonyms: 1-(1-benzylpyrrolidin-3-yl)-4-(1-propyl-1H-imidazol-2-yl)-1H-1,2,3-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.10932053
• LogD (pH = 7.4): 1.5773706
• Log P: 3.1067066
• Molar Refractivity: 120.3704 cm^3
• Polarizability: 38.325455 Å^3
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.65
• LOG S: -2.05
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 6