3-({1-[4-(6-methyl-2H-1,3-benzodioxol-5-yl)-1H-1,2,3-triazol-1-yl]propan-2-yl}oxy)pyridine

• ChemBase ID: 546438
• Molecular Formular: C18H18N4O3
• Molecular Mass: 338.36052
• Monoisotopic Mass: 338.13789046
• SMILES: c1(nnn(c1)CC(Oc1cnccc1)C)c1cc2c(cc1C)OCO2
• Canonical SMILES: CC(Cn1nnc(c1)c1cc2OCOc2cc1C)Oc1cccnc1
• InChI: InChI=1S/C18H18N4O3/c1-12-6-17-18(24-11-23-17)7-15(12)16-10-22(21-20-16)9-13(2)25-14-4-3-5-19-8-14/h3-8,10,13H,9,11H2,1-2H3
• InChIKey: QLUSIYCKTPHTKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({1-[4-(6-methyl-2H-1,3-benzodioxol-5-yl)-1H-1,2,3-triazol-1-yl]propan-2-yl}oxy)pyridine
• IUPAC Traditional name: 3-({1-[4-(6-methyl-2H-1,3-benzodioxol-5-yl)-1,2,3-triazol-1-yl]propan-2-yl}oxy)pyridine
• Synonyms: 3-{1-methyl-2-[4-(6-methyl-1,3-benzodioxol-5-yl)-1H-1,2,3-triazol-1-yl]ethoxy}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.9652548
• LogD (pH = 7.4): 3.031974
• Log P: 3.0329127
• Molar Refractivity: 101.7048 cm^3
• Polarizability: 36.25654 Å^3
• Polar Surface Area: 71.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.9
• LOG S: -4.14
• Polar Surface Area: 71.29 Å^2
• Rotatable Bonds: 5