N-phenyl-1-(2-{[(3,4,5-trimethoxyphenyl)methyl]amino}ethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 521060
• Molecular Formular: C21H25N5O4
• Molecular Mass: 411.4543
• Monoisotopic Mass: 411.19065431
• SMILES: c1(nnn(c1)CCNCc1cc(c(c(c1)OC)OC)OC)C(=O)Nc1ccccc1
• Canonical SMILES: COc1cc(CNCCn2nnc(c2)C(=O)Nc2ccccc2)cc(c1OC)OC
• InChI: InChI=1S/C21H25N5O4/c1-28-18-11-15(12-19(29-2)20(18)30-3)13-22-9-10-26-14-17(24-25-26)21(27)23-16-7-5-4-6-8-16/h4-8,11-12,14,22H,9-10,13H2,1-3H3,(H,23,27)
• InChIKey: NXGHMPWTTCKVSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-phenyl-1-(2-{[(3,4,5-trimethoxyphenyl)methyl]amino}ethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-phenyl-1-(2-{[(3,4,5-trimethoxyphenyl)methyl]amino}ethyl)-1,2,3-triazole-4-carboxamide
• Synonyms: N-phenyl-1-{2-[(3,4,5-trimethoxybenzyl)amino]ethyl}-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.744245
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.4622991
• LogD (pH = 7.4): 1.1895826
• Log P: 2.385021
• Molar Refractivity: 125.2065 cm^3
• Polarizability: 43.020603 Å^3
• Polar Surface Area: 99.53 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: 1.48
• LOG S: -3.76
• Polar Surface Area: 99.53 Å^2
• Rotatable Bonds: 7