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

• ChemBase ID: 389307
• Molecular Formular: C20H23N5O3
• Molecular Mass: 381.42832
• Monoisotopic Mass: 381.18008962
• SMILES: c1(nnn(c1)CCNCc1c(c(OC)ccc1)O)C(=O)Nc1c(C)cccc1
• Canonical SMILES: COc1cccc(c1O)CNCCn1nnc(c1)C(=O)Nc1ccccc1C
• InChI: InChI=1S/C20H23N5O3/c1-14-6-3-4-8-16(14)22-20(27)17-13-25(24-23-17)11-10-21-12-15-7-5-9-18(28-2)19(15)26/h3-9,13,21,26H,10-12H2,1-2H3,(H,22,27)
• InChIKey: ZIRJZEXEADWETN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.763458
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.1938775
• LogD (pH = 7.4): 1.1339246
• Log P: 2.205269
• Molar Refractivity: 119.3022 cm^3
• Polarizability: 40.34131 Å^3
• Polar Surface Area: 101.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: 1.22
• LOG S: -3.58
• Polar Surface Area: 101.3 Å^2
• Rotatable Bonds: 7