1-{2-[(2,3-dimethoxyphenyl)formamido]ethyl}-N-(4-methoxyphenyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 830765
• Molecular Formular: C21H23N5O5
• Molecular Mass: 425.43782
• Monoisotopic Mass: 425.16991886
• SMILES: c1(nnn(c1)CCNC(=O)c1c(c(OC)ccc1)OC)C(=O)Nc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)NC(=O)c1nnn(c1)CCNC(=O)c1cccc(c1OC)OC
• InChI: InChI=1S/C21H23N5O5/c1-29-15-9-7-14(8-10-15)23-21(28)17-13-26(25-24-17)12-11-22-20(27)16-5-4-6-18(30-2)19(16)31-3/h4-10,13H,11-12H2,1-3H3,(H,22,27)(H,23,28)
• InChIKey: VIYXJBUDMZOZIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(2,3-dimethoxyphenyl)formamido]ethyl}-N-(4-methoxyphenyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-{2-[(2,3-dimethoxyphenyl)formamido]ethyl}-N-(4-methoxyphenyl)-1,2,3-triazole-4-carboxamide
• Synonyms: 1-{2-[(2,3-dimethoxybenzoyl)amino]ethyl}-N-(4-methoxyphenyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.589872
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.9009881
• LogD (pH = 7.4): 1.900962
• Log P: 1.9009886
• Molar Refractivity: 125.9336 cm^3
• Polarizability: 42.619576 Å^3
• Polar Surface Area: 116.6 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: 2.29
• LOG S: -4.55
• Polar Surface Area: 116.6 Å^2
• Rotatable Bonds: 6