1-{3-[4-(2,6-dimethylphenyl)-1H-1,2,3-triazol-1-yl]propyl}-1H-1,2,3-benzotriazole

• ChemBase ID: 561421
• Molecular Formular: C19H20N6
• Molecular Mass: 332.4023
• Monoisotopic Mass: 332.17494467
• SMILES: c1(nnn(c1)CCCn1nnc2c1cccc2)c1c(cccc1C)C
• Canonical SMILES: Cc1cccc(c1c1nnn(c1)CCCn1nnc2c1cccc2)C
• InChI: InChI=1S/C19H20N6/c1-14-7-5-8-15(2)19(14)17-13-24(22-21-17)11-6-12-25-18-10-4-3-9-16(18)20-23-25/h3-5,7-10,13H,6,11-12H2,1-2H3
• InChIKey: ZWWOBCMPGISDQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[4-(2,6-dimethylphenyl)-1H-1,2,3-triazol-1-yl]propyl}-1H-1,2,3-benzotriazole
• IUPAC Traditional name: 1-{3-[4-(2,6-dimethylphenyl)-1,2,3-triazol-1-yl]propyl}-1,2,3-benzotriazole
• Synonyms: 1-{3-[4-(2,6-dimethylphenyl)-1H-1,2,3-triazol-1-yl]propyl}-1H-1,2,3-benzotriazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.3935366
• LogD (pH = 7.4): 4.3935413
• Log P: 4.3935413
• Molar Refractivity: 120.3355 cm^3
• Polarizability: 39.1897 Å^3
• Polar Surface Area: 61.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.78
• LOG S: -4.85
• Polar Surface Area: 61.42 Å^2
• Rotatable Bonds: 5