1-(2H-1,3-benzodioxol-5-ylmethyl)-3-(oxan-4-yl)-5-(1,3-thiazol-4-ylmethyl)-1H-1,2,4-triazole

• ChemBase ID: 479248
• Molecular Formular: C19H20N4O3S
• Molecular Mass: 384.4521
• Monoisotopic Mass: 384.12561152
• SMILES: n1c(n(nc1C1CCOCC1)Cc1cc2c(OCO2)cc1)Cc1ncsc1
• Canonical SMILES: O1CCC(CC1)c1nn(c(n1)Cc1cscn1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H20N4O3S/c1-2-16-17(26-12-25-16)7-13(1)9-23-18(8-15-10-27-11-20-15)21-19(22-23)14-3-5-24-6-4-14/h1-2,7,10-11,14H,3-6,8-9,12H2
• InChIKey: GPRYBXFUGVYRMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-5-ylmethyl)-3-(oxan-4-yl)-5-(1,3-thiazol-4-ylmethyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 1-(2H-1,3-benzodioxol-5-ylmethyl)-3-(oxan-4-yl)-5-(1,3-thiazol-4-ylmethyl)-1,2,4-triazole
• Synonyms: 1-(1,3-benzodioxol-5-ylmethyl)-3-(tetrahydro-2H-pyran-4-yl)-5-(1,3-thiazol-4-ylmethyl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.8574765
• LogD (pH = 7.4): 2.8578887
• Log P: 2.857894
• Molar Refractivity: 111.8891 cm^3
• Polarizability: 38.35752 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: 1.8
• LOG S: -3.54
• Polar Surface Area: 71.29 Å^2
• Rotatable Bonds: 5