1-{2-[(2H-1,3-benzodioxol-5-ylmethyl)amino]ethyl}-N-(2-methylphenyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 670095
• Molecular Formular: C20H21N5O3
• Molecular Mass: 379.41244
• Monoisotopic Mass: 379.16443956
• SMILES: c1(nnn(c1)CCNCc1cc2c(OCO2)cc1)C(=O)Nc1c(C)cccc1
• Canonical SMILES: O=C(c1nnn(c1)CCNCc1ccc2c(c1)OCO2)Nc1ccccc1C
• InChI: InChI=1S/C20H21N5O3/c1-14-4-2-3-5-16(14)22-20(26)17-12-25(24-23-17)9-8-21-11-15-6-7-18-19(10-15)28-13-27-18/h2-7,10,12,21H,8-9,11,13H2,1H3,(H,22,26)
• InChIKey: AXCYBGRXMZWONQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.824012
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.089566424
• LogD (pH = 7.4): 1.704234
• Log P: 2.9946897
• Molar Refractivity: 116.625 cm^3
• Polarizability: 39.685867 Å^3
• Polar Surface Area: 90.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 2.47
• LOG S: -3.54
• Polar Surface Area: 90.3 Å^2
• Rotatable Bonds: 7