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

• ChemBase ID: 719608
• Molecular Formular: C17H17N7
• Molecular Mass: 319.36378
• Monoisotopic Mass: 319.15454358
• SMILES: c1(nnn(c1)CCCn1nnc2c1cccc2)c1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)c1nnn(c1)CCCn1nnc2c1cccc2
• InChI: InChI=1S/C17H17N7/c1-13-6-4-8-14(18-13)16-12-23(21-20-16)10-5-11-24-17-9-3-2-7-15(17)19-22-24/h2-4,6-9,12H,5,10-11H2,1H3
• InChIKey: YSRLWMJPILBFKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.6662068
• LogD (pH = 7.4): 2.6662464
• Log P: 2.666247
• Molar Refractivity: 112.3157 cm^3
• Polarizability: 36.50827 Å^3
• Polar Surface Area: 74.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.97
• LOG S: -3.21
• Polar Surface Area: 74.31 Å^2
• Rotatable Bonds: 5