3-{2-[1-(2H-1,3-benzodioxol-5-ylmethyl)-1H-1,2,4-triazol-5-yl]ethyl}pyridine

• ChemBase ID: 667561
• Molecular Formular: C17H16N4O2
• Molecular Mass: 308.33454
• Monoisotopic Mass: 308.12732577
• SMILES: n1(c(ncn1)CCc1cnccc1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: c1ccc(cn1)CCc1ncnn1Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H16N4O2/c1-2-13(9-18-7-1)4-6-17-19-11-20-21(17)10-14-3-5-15-16(8-14)23-12-22-15/h1-3,5,7-9,11H,4,6,10,12H2
• InChIKey: HIZWQEQDSIHDOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[1-(2H-1,3-benzodioxol-5-ylmethyl)-1H-1,2,4-triazol-5-yl]ethyl}pyridine
• IUPAC Traditional name: 3-{2-[2-(2H-1,3-benzodioxol-5-ylmethyl)-1,2,4-triazol-3-yl]ethyl}pyridine
• Synonyms: 3-{2-[1-(1,3-benzodioxol-5-ylmethyl)-1H-1,2,4-triazol-5-yl]ethyl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.9801961
• LogD (pH = 7.4): 2.2415109
• Log P: 2.2465937
• Molar Refractivity: 96.1217 cm^3
• Polarizability: 32.30084 Å^3
• Polar Surface Area: 62.06 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: 1.73
• LOG S: -1.63
• Polar Surface Area: 62.06 Å^2
• Rotatable Bonds: 5