1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-[2-(pyrazin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 628018
• Molecular Formular: C18H18N6O3
• Molecular Mass: 366.37392
• Monoisotopic Mass: 366.14403847
• SMILES: c1(nnn(c1)CC1Oc2c(OC1)cccc2)C(=O)NCCc1nccnc1
• Canonical SMILES: O=C(c1nnn(c1)CC1COc2c(O1)cccc2)NCCc1cnccn1
• InChI: InChI=1S/C18H18N6O3/c25-18(21-6-5-13-9-19-7-8-20-13)15-11-24(23-22-15)10-14-12-26-16-3-1-2-4-17(16)27-14/h1-4,7-9,11,14H,5-6,10,12H2,(H,21,25)
• InChIKey: RMJLPGAZPVOMBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-[2-(pyrazin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-[2-(pyrazin-2-yl)ethyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-[2-(2-pyrazinyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.722581
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.46262535
• LogD (pH = 7.4): 0.4626117
• Log P: 0.46263006
• Molar Refractivity: 106.1141 cm^3
• Polarizability: 36.32292 Å^3
• Polar Surface Area: 104.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 0.13
• LOG S: -4.3
• Polar Surface Area: 104.05 Å^2
• Rotatable Bonds: 6