N-{2-[4-(4-methoxyphenyl)-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]ethyl}-2H-1,3-benzodioxole-5-carboxamide

• ChemBase ID: 736568
• Molecular Formular: C20H20N4O4S
• Molecular Mass: 412.4622
• Monoisotopic Mass: 412.12052614
• SMILES: n1(c(nnc1CCNC(=O)c1cc2c(OCO2)cc1)SC)c1ccc(cc1)OC
• Canonical SMILES: CSc1nnc(n1c1ccc(cc1)OC)CCNC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H20N4O4S/c1-26-15-6-4-14(5-7-15)24-18(22-23-20(24)29-2)9-10-21-19(25)13-3-8-16-17(11-13)28-12-27-16/h3-8,11H,9-10,12H2,1-2H3,(H,21,25)
• InChIKey: YYZNAZBRAJYZCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[4-(4-methoxyphenyl)-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]ethyl}-2H-1,3-benzodioxole-5-carboxamide
• IUPAC Traditional name: N-{2-[4-(4-methoxyphenyl)-5-(methylsulfanyl)-1,2,4-triazol-3-yl]ethyl}-2H-1,3-benzodioxole-5-carboxamide
• Synonyms: N-{2-[4-(4-methoxyphenyl)-5-(methylthio)-4H-1,2,4-triazol-3-yl]ethyl}-1,3-benzodioxole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.614561
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.6629279
• LogD (pH = 7.4): 2.6629562
• Log P: 2.6629567
• Molar Refractivity: 121.299 cm^3
• Polarizability: 42.555756 Å^3
• Polar Surface Area: 87.5 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.56
• LOG S: -4.94
• Polar Surface Area: 87.5 Å^2
• Rotatable Bonds: 5