4-[1-(2H-1,3-benzodioxol-5-yl)-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-3-chloropyridine

• ChemBase ID: 353798
• Molecular Formular: C17H15ClN4O2
• Molecular Mass: 342.7796
• Monoisotopic Mass: 342.08835342
• SMILES: c1(nc(nn1c1cc2c(OCO2)cc1)C(C)C)c1c(Cl)cncc1
• Canonical SMILES: CC(c1nn(c(n1)c1ccncc1Cl)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C17H15ClN4O2/c1-10(2)16-20-17(12-5-6-19-8-13(12)18)22(21-16)11-3-4-14-15(7-11)24-9-23-14/h3-8,10H,9H2,1-2H3
• InChIKey: KXURQLBJSBHCOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(2H-1,3-benzodioxol-5-yl)-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-3-chloropyridine
• IUPAC Traditional name: 4-[2-(2H-1,3-benzodioxol-5-yl)-5-isopropyl-1,2,4-triazol-3-yl]-3-chloropyridine
• Synonyms: 4-[1-(1,3-benzodioxol-5-yl)-3-isopropyl-1H-1,2,4-triazol-5-yl]-3-chloropyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.0909624
• LogD (pH = 7.4): 4.091223
• Log P: 4.091226
• Molar Refractivity: 100.936 cm^3
• Polarizability: 35.70474 Å^3
• Polar Surface Area: 62.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.68
• LOG S: -4.84
• Polar Surface Area: 62.06 Å^2
• Rotatable Bonds: 3