3-{2-[3-cyclopropyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-5-yl]ethyl}pyridine

• ChemBase ID: 761506
• Molecular Formular: C20H20N4O2
• Molecular Mass: 348.3984
• Monoisotopic Mass: 348.1586259
• SMILES: n1n(c(nc1C1CC1)CCc1cnccc1)c1cc2c(OCCO2)cc1
• Canonical SMILES: c1ccc(cn1)CCc1nc(nn1c1ccc2c(c1)OCCO2)C1CC1
• InChI: InChI=1S/C20H20N4O2/c1-2-14(13-21-9-1)3-8-19-22-20(15-4-5-15)23-24(19)16-6-7-17-18(12-16)26-11-10-25-17/h1-2,6-7,9,12-13,15H,3-5,8,10-11H2
• InChIKey: AGKVRFHGGMXHQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[3-cyclopropyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-5-yl]ethyl}pyridine
• IUPAC Traditional name: 3-{2-[5-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]ethyl}pyridine
• Synonyms: 3-{2-[3-cyclopropyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-5-yl]ethyl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.9184244
• LogD (pH = 7.4): 3.1817183
• Log P: 3.186828
• Molar Refractivity: 98.1815 cm^3
• Polarizability: 37.764946 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: 3.1
• LOG S: -3.09
• Polar Surface Area: 62.06 Å^2
• Rotatable Bonds: 5