1-[2-(2H-1,3-benzodioxol-5-ylformamido)ethyl]-N-(2-methoxyphenyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 774263
• Molecular Formular: C20H19N5O5
• Molecular Mass: 409.39536
• Monoisotopic Mass: 409.13861873
• SMILES: c1(nnn(c1)CCNC(=O)c1cc2c(OCO2)cc1)C(=O)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1NC(=O)c1nnn(c1)CCNC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H19N5O5/c1-28-16-5-3-2-4-14(16)22-20(27)15-11-25(24-23-15)9-8-21-19(26)13-6-7-17-18(10-13)30-12-29-17/h2-7,10-11H,8-9,12H2,1H3,(H,21,26)(H,22,27)
• InChIKey: ZWZPPZSEAVHDPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(2H-1,3-benzodioxol-5-ylformamido)ethyl]-N-(2-methoxyphenyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-[2-(2H-1,3-benzodioxol-5-ylformamido)ethyl]-N-(2-methoxyphenyl)-1,2,3-triazole-4-carboxamide
• Synonyms: 1-{2-[(1,3-benzodioxol-5-ylcarbonyl)amino]ethyl}-N-(2-methoxyphenyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.260937
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.8395636
• LogD (pH = 7.4): 1.8395078
• Log P: 1.8395646
• Molar Refractivity: 118.7741 cm^3
• Polarizability: 40.072086 Å^3
• Polar Surface Area: 116.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: 1.67
• LOG S: -4.16
• Polar Surface Area: 116.6 Å^2
• Rotatable Bonds: 6