3,5-dimethyl-7-[2-(4-methylphenoxymethyl)furan-3-carbonyl]-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine

• ChemBase ID: 628433
• Molecular Formular: C20H22N4O3
• Molecular Mass: 366.41368
• Monoisotopic Mass: 366.16919058
• SMILES: c12n(c(nn1)C)C(CN(C(=O)c1c(occ1)COc1ccc(cc1)C)C2)C
• Canonical SMILES: Cc1ccc(cc1)OCc1occc1C(=O)N1CC(C)n2c(C1)nnc2C
• InChI: InChI=1S/C20H22N4O3/c1-13-4-6-16(7-5-13)27-12-18-17(8-9-26-18)20(25)23-10-14(2)24-15(3)21-22-19(24)11-23/h4-9,14H,10-12H2,1-3H3
• InChIKey: NDMZKEUAWJZNBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-7-[2-(4-methylphenoxymethyl)furan-3-carbonyl]-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine
• IUPAC Traditional name: 3,5-dimethyl-7-[2-(4-methylphenoxymethyl)furan-3-carbonyl]-5H,6H,8H-[1,2,4]triazolo[4,3-a]pyrazine
• Synonyms: 3,5-dimethyl-7-{2-[(4-methylphenoxy)methyl]-3-furoyl}-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7217479
• LogD (pH = 7.4): 1.722211
• Log P: 1.7222168
• Molar Refractivity: 102.3355 cm^3
• Polarizability: 37.858814 Å^3
• Polar Surface Area: 73.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.61
• LOG S: -3.25
• Polar Surface Area: 73.39 Å^2
• Rotatable Bonds: 4