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

• ChemBase ID: 654233
• Molecular Formular: C20H21N5O3
• Molecular Mass: 379.41244
• Monoisotopic Mass: 379.16443956
• SMILES: c1(nnn(c1)CCNC(=O)c1c(C)cccc1)C(=O)Nc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)NC(=O)c1nnn(c1)CCNC(=O)c1ccccc1C
• InChI: InChI=1S/C20H21N5O3/c1-14-6-3-4-9-17(14)19(26)21-10-11-25-13-18(23-24-25)20(27)22-15-7-5-8-16(12-15)28-2/h3-9,12-13H,10-11H2,1-2H3,(H,21,26)(H,22,27)
• InChIKey: KOWUCSNSLFEITO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.430599
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.7297516
• LogD (pH = 7.4): 2.7297142
• Log P: 2.7297525
• Molar Refractivity: 118.0484 cm^3
• Polarizability: 39.29636 Å^3
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.58
• LOG S: -5.0
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 6